Microsoft Word - Line Positions and Data Formats-unifit2017.doc

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1 unifit FOR WINDOWSl Line Positions and Data Formats Version 7

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3 Ronald Hesse Unifit for Windows Data Formats Version 7 Scientific Software GmbH Henricistr. 3 D-477 Leipzig Germany

4 4 Line positions

5 Line positions 5 Content Line positions 8 Auger Parameters 47 3 Experimental Files XPS Data VG ESCALAB i-xl (*.TAP;*.TXT) ESCALB Avantage (*.AVG) VG ESCA3 (*.TAP) BESSY (*.*) VSI (*.GPH) HHUD (*.DAT) CAF (*.CAF) KRATOS (*.CIL) PHI-54/PHI-56 (*.INF), (*.ASC) PHI-545/ Single Region (*.TXT) Multiregion (*.TXT) Profile (*.TXT) PHI-6/6C Standard Format, Version (*.csv) Standard Format, Version (*.csv) Parameter Dependent Measurement (Depth Profile) (*.CSV) VGX-9 (*.) VAMAS Standard Format (*.VMS;*NPL) Parameter Dependent Measurement (Depth Profile) (*.VMS) Multipoint Measurement (Area Scan) (*.VMS) NPL (*.NPL) SPECSLAB (*.exp) VSW-Tübingen (*.dat) VGS (*.xps) ScientaSES-Signals (*.txt) ScientaSES-Spectra (*.txt) PHI Spectrometer Multiregion Measurements (*.spe) PHI Spectrometer/Profile (*.pro) PHI Spectrometer/Angle Resolved Profile (*.ang) PHI Spectrometer/Mapping (*.map) Focus CSA (*.dat) Croissant (*.pesp) SSI-XPS (*.MRS) SPECS Phoibos5 (*.XY) Energy-Intensity (*.dat) HTW-Berlin (*.dat). 8

6 6 Line positions 3. XAS Data NEXAFS (*.dat) BESSY-EMP/ (*.*) MAXlab Scan Zeiss (*.SP7) Lausanne-NanoLab (*.txt) Photon Energy/Intensity (*.dat) AES Data VAMAS (*.VMS) PHI Spectrometer Multiregion Measurements (*.spe) PHI Spectrometer/Profile (*.pro) PHI Spectrometer/Mapping (*.map) Files Created Using UNIFIT Exported Files Call: [File Export] (*.DAT) 98 4 Standard Windows D-Waterfall D-Waterfall Plus D-Waterfall 45, 3D-Waterfall -45, 3D-Colour Profile Parameter Plot Wagner Plot 47 XY Plot 45, XY Plot -45, XY Colour Profile 4.. Call: [Batch Processing Export Spectra all Windows] (*.DAT) Call: [Batch Processing Export Fit Parameters] (*.DAT) Call: [Concentration - Concentration] and Save (*.KON) Call: [Concentration - Concentration] and Save (*.DAT). 4. Project File (*.UFP) 4.3 Fit-Parameter File (*.PAR) Annotation/Design File (*.DSG) Inelastic Electron Scattering Cross-Section File (*.CRO) Calculation Transmission Function Synchrotron Radiation (*.DAT) Data Banks Integrated in UNIFIT Auger Parameter (*.AUP) Peaks Positions of Photoelectron Lines (*.POS) Sensitivity Factors (*.SEN) Satellite File (satellit.set) Doublet File (doublet.dda) Energies of AES Target Atom Subshells (AES- LinePositionsTargetIonisationSubshell.apo) Coversion of PHI Peak Names Data Set : XPS and AES Data Set : AES 33 6 References. 339

7 Line positions 7

8 8 Line positions Line positions All photoelectron lines are in BE, all Auger lines are in KE! [,, 3] The main lines are marked by a star. The values are saved in the directoies Unifit_7_User_Files\lines. The second part gives the chemical shifts of some compounds. line positions.pos Pd 4d Zr (M45NN45) Mo (M45N3N3) In (M45NN45) Sn (M45NN45) V 3d Cr 3d Mo 4d Tc 4d Ru 4d 3 Zr 4d 3 Co 3d 3 Y 4d 3 Cu 3d 3 Rh 4d 3 Ag 4d 4 Mn 3d 4 Ni 3d 4 Nb 4d 5 Ca 3d 5 Ti 3d 5 Br 4p 6 Fe 3d 6 Se 4p 7 Cl 3p 7 Sc 3d 7* Lu 4f7 9* Lu 4f5 9 Cd 4d Zn 3d Kr 4p Ar 3p 3 Tl 5d5 4 P 3s 4 S 3s 4 Rb 4p 4 Te 5s 4* Hf 4f7 5 Tl 5d3 6* Hf 4f5 6 In 4d 6 I 5s 7 K 3p 8 Cl 3s 8 Pb 5d5 9* Ga 3d 9 Xe 5s Sr 4p Sm 5p Ho 5p Gd 5p Pb 5d3 Kr 4s Ba 5s Pm 5p * Ta 4f7 3* O s 3* Na (L3VV) 4 Ar 3s 4 Cs 5s 4* Ta 4f5 4 Eu 5p 5 Ca 3p 5 Er 5p 5* Sn 4d 6 Y 4p 6 Dy 5p 6 Tm 5p3 6 Yb 5p3 6 Bi 5d5 7 Br 4s 7 Lu 5p3 9 Rb 4s 9 Zr 4p 9 Tb 5p 9 Bi 5d3 9* Ge 3d 3 Hf 5p3 3* F s 3 Na p 3 Sc 3p 3* W 4f7 3 Cr (MVV) 3 Sb 4d 3 Tm 5p 33 K 3s

9 Line positions 9 33 Ti 3p 33 Yb 5p 33 Ta 5p3 33 Re 5p3 33* W 4f5 34 Nb 4p 34 Eu 5s 34 Lu 5p 35 La 5s 36 Mo 4p3 36 Ce 5s 36 Gd 5s 37 Mo 4p 37 Sr 4s 37 Hf 5p 37 W 5p3 37* V 3p 38 Pr 5s 38 Pm 5s 39 Tc 4p 39 Nd 5s 4 At 5d 4 V 3p 4 Te 4d 4 Ta 5p 4* Re 4f7 4 Sm 5s 4* As 3d 4* Ne s 4 Cr 3p3 4* Re 4f5 4* As 3d 43* Cr 3p 43* Mg (L3VV) 43* Mg (LVV) 44 Ca 3s 45 Ru 4p 45 Mn (M3M45M45) 46 Y 4s 46 Tb 5s 46* Cs (N5O3O3) 47* Se (M45N3N3) 47* Se (MNN) 47* Fe (M3VV) 47* Fe (MVV) 47 W 5p 48 Os 5p3 48 Rn 5d 48* Mn 3p 49 Rh 4p 49* I 4d5 5* Mg p 5* Cs (M45O3O3) 5 Ho 5s 5 Po 5d 5 Zr 4s 5* I 4d3 5* Os 4f7 5 Pt 5p3 53* Co (M3VV) 53* Co (MVV) 53 Pd 4p 53 Ir 5p3 53* Fe 3p 53* Li (KVV) 54* Se 3d 54 Tm 5s 54* Os 4f5 55 Ge (M3M45M45) 55 Ge (MMM) 55* Se 3d5 55 Yb 5s 54 Br (M4N3N3) 54 Br (MNN) 56 Ag 4p3 56* Li s 56* Ba (N45O3O3) 58* Ba (NOO) 56* Se 3d 56* Ga (M3VV) 58 Zn (LVV) 58 Au 5p3 58 Lu 5s 58 Fr 5d 59 Ti 3s 59 Ni (M3VV) 6 Os 5p 6* Co 3p 6 Ni (M3M45M45) 6 Ni (MMM) 6 Nb 4s 6 Er 5s 6* Xe 4d5 6* Ir 4f7 6 Pt (N67O45O45) 6 Pt (NOO) 6* Cu (M3VV) 6* Cu (MVV) 6* Cs (N45O3V) 6 Ag 4p 63 Co 3p 63* Xe 4d3

10 Line positions 63 Dy 5s 64 Mo 4s 64* Ir 4f5 64* Na s 64 Hf 5s 64* La (N45O3O3) 64* La (NOO) 64* La (NOO) 65 Hg 5p3 66 V 3s 67* Ni 3p 67* Al (L3VV) 67* Al (LMM) 68 Tc 4s 68 Cd 4p 68 Ra 5d 69* Br 3d 69 Ta 5s 69 Th (N6O3O5) 69 Th (NOO) 7* Au (N7VV) 7* Au (NVV) 7 U (OPV) 7* Ba (N45O3V) 7* Au (N67VV) 7* Pt 4f7 73* Al p 74 Cr 3s 74* Pt 4f5 75* Cu 3p3 75* Hg (N7O45O45) 75 Cs 4d5 76 Tl 5p3 76 W 5s 77* Cs 4d5 77* Cu 3p 77 Ru 4s 78 Rb (M5N3N3) 78 Rb (MNN) 79 In 4p 8* Cs 4d3 8 Ac 5d 8 Hg (N6O45O45) 8 Hg (NOO) 8 Re 5s 83 Mn 3s 83 Rh 4s 83 Pb 5p3 84 Hg 5p 84* Au 4f7 86 Os 5s 86* Tl (N7O45O45) 87* Ce (N45N67O3) 87* Ce (NNO) 87 Zn 3p3 87* Kr 3d 87 Th 5d5 88* Au 4f5 88* Tl (N6O45O45) 88* Tl (NOO) 88 Si (LVV) 88 Si (L3M3M3) 88 Si (LMM) 88 Pd 4s 89* Mg s 89* Zn 3p3 9* Ba 4d5 9 Sn 4p 9* Zn 3p 9 Pr (N45N67O3) 9 Pr (NNO) 9 Fe 3s 93* Ba 4d3 93 Pb (N7O45O45) 94 Bi 5p3 94 Th 5d3 94 Zr (M45NN3) 96* Pb (N6O45O45) 96* Pb (NOO) 96 Nd (N45N67O3) 96 Nd (NNO) 97 As (M3M45V) 97 As (MMV) 98 Ag 4s 98 Ir 5s 99* Si p Tl 5p * Bi (N7O45O45) * Hg 4f7 Br (MN45N3) 3* La 4d5 3 Co 3s 3 Sm (N45N67O3) 3 Sm (NNO) 4* Bi (N6O45O45) 4* Bi (NOO) 4 Pt 5s 4 Po 5p3 4* Ga 3p3 4 Se (MN45N45) 5 Sb 4p 5* Hg 4f5

11 Line positions 6* La 4d3 7* Ga 3p 7 Eu (NNO) 7 Pb 5p 7 Rb (M3M45N3) 8 Be (KLL) 8 Be (KLL) 9 Cd 4s 9* Ce 4d5 Au 5s Ni 3s * Rb 3d5 * Ce 4d3 * Rb 3d * Be s Gd (M45N67O3) Gd (MNO) 4 Te 4p 4 Nb (M45NN3) 4 Sr (M3M45N3) 5 At 5p3 5* Pr 4d 6 Tb (N45N67O3) 6 Tb (NNO) 8* Tl 4f7 8* Al s 9 Zr (M45N3N3) Bi 5p * Nd 4d * Tl 4f5 * Ge 3p3 Mo (M45NN3) 3 Cu 3s 3 In 4s 3 I 4p 3 P (L3M3M3) 3 P (LMM) 4* Y (M45N3V) 4* Y (MNV) 6* Ge 3p 7 Rn 5p3 7 Hg 5s 8* Eu 4d 9* Sm 4d 9 Pm 4d 3* P p 3* P p3 3 Po 5p 33 Tl 5s 34* Sr 3d5 36* Sr 3d3 36 Nb (M45N3N3) 37* Pb 4f7 35 Sm (N45N67N67) 37 Sn 4s 39 Xe 4p 4 Fr 5p3 4* Gd 4d 4 Zn 3s 4 Eu (NNN) 4* As 3p3 4* Pb 4f5 43 Gd (M45N67N67) 43 Gd (MNN) 45 Nb (M45NN45) 46* Tb 4d 46* As 3p 48* Zr (M45N3V) 48* Zr (MNV) 48 At 5p 5 Pb 5s 5 Tb (N45O67O67) 5* S (L3M3M3) 5* S (LMM) 5* Si s 5* Dy 4d 5* Th (N67O45O45) 5 Ru (M45NN3) 53 Sb 4s 53 Ra 5p3 54 Dy (N45N67N67) 54 Dy (NNN) 56* Y 3d5 57* Bi 4f7 58* Y 3d3 6* Ho 4d 6 Ga 3s 6 Bi 5s 6 Cs 4p3 6* Bi 4f5 6 Ho (M45N67N67) 63* Se 3p3 63 Mo (M45NN45) 64* S p 64 Rn 5p 67* Er 4d 67 Ac 5p3 68* Nb (M45N3V) 68* Nb (MNV) 68 Er (N4N67N67) 68 Er (NNN) 69* Se 3p

12 Line positions 7 Tm (N45N67N67) 7 Tm (NNN) 7 Te 4s 7* Ir (N4N67N67) 7* Ir (NNN) 73 Cs 4p 73 Pt (N4N67N67) 74 Yb (N5N67N67) 74 Yb (NNN) 75* Tm 4d 77 Th 5p3 77 Po 5s 79* Zr 3d5 79 Ba 4p3 79 Re (N4N7N7) 79 Re (NNN) 8 Os (N4N7N7) 8* Zr 3d3 8 Ge 3s 8 Fr 5p 8* B (KL3L3) 8 W (N4N7N7) 8 W (NNN) 8* B (KLL) 8* Yb 4d5 8* Br 3p3 8 Lu (N4N67N67) 8 Lu (NNN) 83* Cl (LVV) 83 Ta (N4N67N67) 83 Ta (NNN) 84 Po 4f 84 Hf (NNO) 87 I 4s 88* P s 88* Mo (M45N3V) 88* Mo (MNV) 89* B s 89* Br 3p 9* U (N67O45N45) 9* Yb 4d3 93 Ba 4p 95 At 5s 96* Lu 4d5 97 La 4p3 99* Cl p3 Nb (M45N45N45) Nb (MNN) Ra 5p * Cl p Ru (M45NN45) * Nb 3d5 5 As 3s 5* Nb 3d3 6* Lu 4d3 7 Ce 4p3 7 Tc (M45N3V) 7 Xe 4s 8* Kr 3p3 At 4f W (N45O3O45) * Ar (L3M3M3) * Hf 4d5 3* Ar (L3M3M3) 3 La 4p 4 Rn 5s 5 Ac 5p 6* Kr 3p 8 Pr 4p3 8 K (L3MM3) 8 Re (N5O3O45) 8 Re (NOO) * Hf 4d3 3 Mo (M45N45N45) 3 Mo (MNN) 3 Ce 4p 3 Rh (M45NN45) 6 K (L3MM3) 6 Th 5p 6 Os (N5N7O45) 6* Ta 4d5 8 Nd 4p3 8* Mo 3d5 8* S s 3 Ru (M4N3V) 3 Ru (MNV) 3* Mo 3d3 3 Se 3s 33 Ir (N5N7O45) 34 Fr 5s 34 Pr 4p 34 Cs 4s 38 Rn 4f 38* Ta 4d3 4* Rb 3p3 4 Pt (N5N67O45) 4 Pm 4p3 4* Ar p3 43* W 4d5 43 Pd (M45NN45) 43 Au (N5N67O45) 44* Ar p

13 Line positions 3 45 Nd 4p 46 Hg (N5N7O45) 46 Tc (M5N45N45) 48* Th (N67O45V) 48* Th (NOV) 48* K (L3M3M3) 48* K (LMM) 49* Rb 3p 5 Sm 4p3 5* K (L3M3M3) 5 Tl (N5N7O5) 5 Pb (M5N7O5) 53 Tc 3d5 53 Rh (M45N3V) 53 Rh (MNV) 53 Bi (M5N67O45) 54 Ra 5s 54 Ba 4s 56* W 4d3 56 Br 3s 57 Tc 3d3 6* Re 4d5 6 Eu 4p3 6 Ag (M45NN45) 64* C (KVV) 64 Pm 4p 68 Fr 4f 7 Gd 4p3 7* Sr 3p3 7* Cl s 7 Ac 5s 74* Re 4d3 75 La 4s 75* C (KL3L3) 75* C (KLL) 75* Ru (M45N45N45) 75* Ru (MNN) 76* Pd (M45N3V) 79* Os 4d5 8* Ru 3d5 8 Cd (M45NN45) 8* Sr 3p 83 Sm 4p 83* U (N67O45V) 83* U (NOV) 84* Ru 3d3 85* C s 85* Tb 4p3 87 Kr 3s 89 Eu 4p 9 Ce 4s 93* Os 4d3 94 Th 5s 94* K p3 96 Ag (M45N3V) 97* Dy 4p3 97* K p 97* Ir 4d5 97* Ca (LM3M3) 97* Ca (LMM) 98 Cs (L3M3M3) 99* Y 3p3 99 Ra 4f 3 Gd 4p 3* Rh (M5N45N45) 3* Rh (MNN) 35 Pr 4s 37* Rh 3d5 37 Sc (L3MM3) 39* Ho 4p3 3* Y 3p 3* Rh 3d3 3* Ir 4d3 35 Sc (L3MM3) 35* Pt 4d5 36 Cd (M45N3V) 39 Ac 4f 3* Ar s 3 Nd 4s 3* Er 4p3 3* Tb 4p 35 Rb 3s 38* Pd (M4N45N45) 38* Pd (MNN) 33* Zr 3p3 33* Pt 4d3 333* Tm 4p3 333* Th 4f7 335* Pd 3d5 335* Au 4d5 337* Dy 4p 337 Pm 4s 338* Sc (L3M3M3) 338* Sc (LMM) 34* Pd 3d3 34* Yb 4p3 34* Th 4f5 344* Zr 3p 346 Ti (L3MM3) 347* Ca p3 349 Sm 4s 35* Ca p

14 4 Line positions 35* Ag (M5N45N45) 35* Ag (MNN) 353* Au 4d3 353* Ho 4p 355 Ti (L3MM3) 358* Ag (M4N45N45) 36 Sr 3s 36* Lu 4p3 36* Hg 4d5 36* Nb 3p3 366 Eu 4s 368* Ag 3d5 368* Er 4p 369 Sc (L3M3M45) 374* Ag 3d3 376* Nb 3p 377* U 4f7 377* Cd (M5N45N45) 377* Cd (MNN) 378 Gd 4s 38 Hf 4p3 38* K s 38* N (KVV) 38* Hg 4d3 383 Ti (L3M3M3) 384* Tm 4p 384* Cd (M4N45N45) 385* Tl 4d5 388* U 4f5 389 Ti (L3M3M3) 389* Yb 4p 394 Y 3s 394* Mo 3p3 396 Tb 4s 399* Sc p3 4* N s 4 V (L3MM3) 4 Ta 4p3 43* In (M4N45N45) 43* In (MNN) 44* Sc p 45* Cd 3d5 45 In (M5N45N45) 46* Tl 4d3 4* In (M4N45N45) 4* Mo 3p 4 V (L3MM3) 4* Cd 3d3 4* Pb 4d5 43* Lu 4p 47 Dy 4s 49* Ti (L3M3M45) 49* Ti (LMM) 44 W 4p3 45 Tc 3p3 43 Zr 3s 43* Sn (M5N45N45) 43* Sn (MNN) 43 Cr (L3M3M3) 434* Pb 4d3 435 Ho 4s 437 Hf 4p 438 Sn (M4N45N45) 439* V (L3M3M3) 44* Ca s 44* Bi 4d5 444* In 3d5 445 Tc 3p 446 Re 4p3 448 Cr (L3MM3) 45 Er 4s 45 Ti (L3M45M45) 45* In 3d3 454* Ti p3 455* Sb (M4N45N45) 455* Sb (MNN) 46* Ti p 46 Cr (L3MM3) 46* Ru 3p3 463 Ta 4p 465* Bi 4d3 467 Nb 3s 47 Tm 4s 47 Os 4p3 473 Po 4d5 473* V (L3M3M45) 475* V (LMM) 474* O (KLL) 48 Yb 4s 48* Te (M5N45N45) 48* Te (MNN) 484* Ru 3p 485* Sn 3d5 488 O (KLL3) 49 Cr (L3M3M3) 49 W 4p 49* Te (M4N45N45) 493* Sn 3d3 495 Ir 4p3 497* Rh 3p3 499* Sc s 5 Po 4d3

15 Line positions 5 5 Mn (L3MM3) 55* I (M5N45N45) 55* I (MNN) 56 Mo 3s 57 At 4d5 59 Lu 4s 59* O (KL3L3) 59* O (KLL) 5* V (L3M45M45) 5* V p3 54 Mn (L3MM3) 56* I (M4N45N45) 58 Re 4p 5 Pt 4p3 5* V p 5* Rh 3p 57* Cr (L3M3M45) 57* Cr (LMM) 58* Sb 3d5 53* O s 53* Xe (M5N45N45) 533 At 4d3 533* Pd 3p3 534 Hf 4s 536 Xe (M5N45N45) 537* Sb 3d3 54 Rn 4d5 543 Mn (L3M3M3) 544 Tc 3s 545* Xe (M4N45N45) 547 Au 4p3 548 Os 4p 549 Fe (L3MM3) 555* Cs (M5N45N45) 56* Pd 3p 56* Ti s 56 I (M5N45O3) 563 Ta 4s 564 Fe (L3MM3) 567 Rn 4d3 569* Cs (M4N45N45) 569* Cs (MNN) 57 Cr (L3M45M45) 573* Ag 3p3 573* Te 3d5 574* Cr p3 577 Fr 4d5 578 Ir 4p 579 Hg 4p3 583* Cr p 583* Te 3d3 586 Ru 3s 587* Mn (L3M3M45) 587* Mn (LMM) 587* Ba (M5N45N45) 594 W 4s 599 Fe (L3M3M3) 6* Ba (M4N45N45) 6* Ba (MNN) 63 Ra 4d5 63 Fr 4d3 64* Ag 3p 67 Co (L3MM3) 69 Pt 4p 69* F (KLL) 6 Tl 4p3 69* I 3d5 69* Cd 3p3 6* La (M5N45N45) 6 Co (L3MM3) 65 Re 4s 66 V s 68* F (KLL3) 69 Rh 3s 63 Cs (M5N45N67) 63* I 3d3 633* La (M4N45N45) 633* La (MNN) 635 Mn (L3M45M45) 636 Ra 4d3 638 F (KLL3) 639 Ac 4d5 639* Mn p3 643 Au 4p 643 Cs (M4N45N67) 644 Pb 4p3 648 Fe (L3M3M45) 649 Co (L3M3M3) 65* Mn p 65 Fe (L3M3M45) 653* Cd 3p 653* F (KL3L3) 653* F (KLL) 654* Ce (M45N45N45) 655* F (KL3L3) 656 Co (L3M3M3) 658 Os 4s 66 Ni (L3MM3) 665* In 3p3 669 Ba (M5N45N67) 67* Xe 3d5 67 Pd 3s

16 6 Line positions 675 Ac 4d3 675 Ni (L3MM3) 676* Th 4d5 679 Bi 4p3 68 Hg 4p 683* Xe 3d3 683 Ba (M4N45N67) 685* F s 69 Ir 4s 695* Pr (M5N45N45) 695* Pr (MNN) 696* Cr s 73* In 3p 73* Fe (L3M45M45) 73* Fe (LMM) 75 Po 4p3 77* Fe p3 79 Ni (L3M3M3) 7 Co (L3M3M45) 7* La (M5N45N67) 73* Th 4d3 75 Ni (LM3M3) 75* Sn 3p3 75 Fe (LM45M45) 76 Co (L3M3M45) 78 Cu (L3MM3) 79 Ag 3s 7 Tl 4p 7* Fe p 73 Co (LM3M45) 75 Pt 4s 76* Cs 3d5 78* La (M4N45N67) 73 Cu (L3MM3) 733* Nd (M5N45N45) 733* Nd (MNN) 736* U 4d5 74* Cs 3d3 74 At 4p3 755* Ce (M5N45N67) 757* Sn 3p 76 Pb 4p 76 Ne (KLL) 763 Au 4s 767* Sb 3p3 768 Rn 4p3 768 Cu (L3M3M3) 769 Zn (L3MM3) 769 Mn s 77* Pm (M5N45N45) 77* Ce (M4N45N67) 77* Ce (MNN) 77 Cd 3s 774* Co (L3M45M45) 774* Co (LMM) 775 Ni (L3M3M45) 775 Cu (LM3M3) 778* Co p3 779* U 4d3 78* Ba 3d5 78 Ni (L3M3M45) 784 Zn (L3MM3) 785 Ne (KLL3) 789 Co (LM45M45) 793* Co p 795* Pr (M45N45N67) 796* Ba 3d3 798 Ne (KLL3) 85* Sm (M5N45N45) 85* Sm (MNN) 85 Hg 4s 86 Bi 4p 8 Fr 4p3 83* Sb 3p 84 Ne (KL3L3) 88* Ne (KL3L3) 88* Ne (KL3L3) 8* Te 3p3 87 Zn (L3M3M3) 88 In 3s 83 Ga (L3MM3) 835 Zn (LM3M3) 836* La 3d5 839* Cu (L3M3M45) 84* Nd (M45N45N67) 845 Fe s 845 Ga (L3MM3) 846* Ni (L3M45M45) 846* Ni (LMM) 846* Eu (M5N45N45) 847 Tl 4s 85* Eu (M45N45N45) 85 Po 4p 853* La 3d3 853* Ni p3 859 Cu (LM3M45) 86 Nd (M4N45O3) 863* Ni (LVV) 863* Ne s 87* Ni p 87* Te 3p 875 I 3p3

17 Line positions Ra 4p3 884* Ce 3d5 884* Gd (M5N45N45) 885 Sn 3s 885* Pm (M45N45N67) 886 At 4p 888 Ga (L3M3M3) 89 Ge (L3MM3) 893 Pb 4s 895 Ge (L3MM3) 898 Ga (LM3M3) 9 Ac 4p3 9* Ce 3d3 95 Zn (L3M3M45) 94 Zn (L3M3M45) 99* Cu (L3M45M45) 99* Cu (LMM) 9* Tb (M5N45N45) 9* Cu (L3VV) 95 Co s 96 Na (KLL) 98 Zn (LM3M45) 99 Rn 4p 93 I 3p 93* Pr 3d5 933* Cu p3 934 Xe 3p3 938* Cu (LVV) 939* Cu (LM45M45) 94 Bi 4s 944 Sb 3s 95 As (L3MM3) 95* Sm (M45N45N67) 95 Na (KLL3) 95* Pr 3d3 953 Ge (L3M3M3) 953* Cu p 96 Ge (L3M3M3) 965 Th 4p3 966 As (L3MM3) 967 Na (KLL3) 973* Ga (L3M3M45) 978* Dy (M5N45N45) 98 Fr 4p 98* Eu (M45N45N67) 98* Eu (MNN) 98* Nd 3d5 983 Ga (L3M3M45) 989 Na (KL3L3) 989 Na (KLL) 99* Zn (L3M45M45) 99* Zn (LMM) 994* Na (KL3L3) 994* Na (KLL) 995 Po 4s 996 Xe 3p 998* Ho (M5N45N45) Ga (LM3M45) * Nd 3d3 Cs 3p3 9 Te 3s 9 Ni s 3 Se (L3MM3) 5 Zn (LM45M45) As (L3M3M3) * Gd (M45N45N67) * Zn p3 3 As (LM3M3) 33 Se (L3MM3) 34* Pm 3d5 43 Ge (L3M3M45) 45* Zn p 45 At 4s 47* Er (M5N45N45) 58 Ra 4p 6* Pm 3d3 64 Ba 3p3 68* Sm (M5N67N67) 68* Tb (M45N45N67) 68* Tb (MNN) 69* Ga (L3M45M45) 69* Ga (LMM) 69 Cs 3p 7 I 3s 7* Na s 75 Ge (LM3M45) 8 Ac 4p 8* Tm (M5N45N45) 8* Sm 3d5 86 Se (L3M3M3) 9 Ga (LM45M45) 94* Sm (M4N67N67) 96 Se (L3M3M3) 97 Rn 4s 97 Cu s 6 Mg (KLL) 8* Sm 3d3 6 As (L3M3M45) 7* Ga p3 8* As (L3M3M45) 9* Dy (M45N45N67) 9* Dy (MNN)

18 8 Line positions * Eu (M5N67N67) 6* Eu 3d5 7 As (L3M3M45) 7 Se (L3MM45) 8 La 3p3 38 Ba 3p 4 Mg (KLL3) 4 Xe 3s 4 Yb (M5N5N5) 43 Br (L3M3M3) 44* Ga p 45* Ge (L3M45M45) 5* Ge (LMM) 5* Eu (M4N67N67) 5 As (LM3M45) 53 Fr 4s 55 Mg (KLL3) 55 Br (L3M3M3) 56* Eu 3d3 65* Ho (M45N45N67) 65* Ho (MNN) 7 Th 4p 7* Gd (M5N67N67) 77 Ge (LM45M45) 8* Mg (KL3L3) 8* Mg (KLL) 84 Ce 3p3 86* Mg (KL3L3) 86* Gd 3d5 88 Lu (M5N5N5) 88 Se (L3MM45) 95 Zn s Se (L3M3M45) * Gd (M4N67N67) 8 La 3p 8 Ra 4s Kr (L3M3M3) Mg (KL3M) 6 Cs 3s 7* Ge p3 8* Er (M45N45N67) 8* Er (MNN) 8* Gd 3d3 3 Kr (L3M3M3) 5* As (L3M45M45) 5* As (LMM) 7* Tb (M5N67N67) 3 Se (LM3M45) 3 Hf (MNO) 4* Tb 3d5 4 Pr 3p 48* Ge p 53 Br (L3M3M45) 56* Tb (M4N67N67) 6* As (LM45M45) 64* As (LM45M45) 67 Br (L3MM3) 69 Ac 4s 7* Tm (M45N45N67) 7* Tm (MNN) 7 Ta (M5N5N5) 7 Ce 3p 76* Tb 3d3 8* Dy (M5N67N67) 9 Ba 3s 96* Dy 3d5 3 Br (LM3M45) 3 Ga s 3 Nd 3p3 3 Al (KLL) 33* Mg s 36* Se (L3M45M45) 36* Se (LMM) 3 W (M5N5N5) 38* Dy (M4N67N67) 3* Yb (M45N45N67) 34* As p3 37 Kr (L3M3M45) 33 Th 4s 33* Ho (M5N67N67) 333* Dy 3d3 339 Pr 3p 34 Al (KLL3) 345 Kr (L3M3M45) 347 Se (LM45M45) 354 Re (M5N5N5) 357 Al (KLL3) 359* As p 37* Ho (M4VV) 37* Lu (M5N45N67) 37* Ho (M4N67N67) 38 Kr (LM3M45) 387* Al (KL3L3) 387* Al (KLL) 388* Br (L3M45M45) 388 Br (LMM) 389* Er (M5N67N67) 393* Al (KL3L3) 396 Os (M5N5N5) 4* Hf (M45N45N67) 44 Br (LM45M45) 48* Er (M4N67N67)

19 Line positions Rb (L3M3M3) 439 Br (LMM) 439 Ir (M5N5N5) 44* Tm (M5N67N67) 46 Kr (L3M45M45) 46 Ta (M45N45N67) 484 Pt (M5N5N5) 487* Tm (M4N67N67) 5* Yb (M5N67N67) 5* Yb (MNN) 53 Kr (LM45M45) 54 Si (KLL) 56 Sr (L3M3M5) 5 Au (M5N5N5) 54 W (M5N5N7) 549* Yb (M4N67N67) 559 Si (KLL3) 56 Al s 56* Lu (M5N67N67) 56* Lu (MNN) 56 Rb (L3M5M5) 56 Rb (LMM) 57 Re (M5N5N7) 576 Si (KLL3) 589 Lu 3d5 65* Hf (M5N67N67) 6 Tl (M5N5N5) 66 Y (L3M3M45) 65* Hf (MNN) 65* Lu (M4N67N67) 67* Si (KL3L3) 67* Si (KLL) 6 Rb (LM45M45) 6 Os (M5N5N7) 639 Lu 3d3 64* Sr (L3M45M45) 64* Sr (LMM) 64 Pb (M5N5N5) 66 Hf 3d5 669* Hf (M4N67N67) 675* Ta (M5N67N67) 675* Ta (MNN) 695 Zn (L3M3M45) 76 Hf 3d3 78 Sr (LM45M45) 75* W (M5N67N67) 75* W (MNN) 75 Pt (M5N45N67) 733 Ta (M4N67N67) 735 Ta 3d5 737 Y (L3M45M45) 737 Y (LMM) 77 Au (M5N5N7) 787 Nb (L3M3M45) 79 Re (M5N67N67) 79 Re (MNN) 79 W (M4N6N6) 79 P (KLL) 793 Ta 3d3 89 W 3d5 88 Hg (M5N5N7) 83 Y (LM45M45) 83 Zr (L3M45M45) 83 Zr (LMM) 837 Os (M5N7N7) 839 Si s 85* P (KL3L3) 85* P (KLL) 856 Re (M4N67N67) 86 P (KL3L3) 865 Tl (M5N5N67) 87 W 3d3 88 Mo (L3M3M5) 883 Re 3d5 9* Ir (M5N67N67) 9* Ir (MNN) 97* Os (M4N67N67) 97* Os (MNN) 94 Pb (M5M5N7) 9* Nb (L3M45M45) 9* Nb (LMM) 99 Zr (LM45M5) 938 P (KLM) 949 Re 3d3 949 P (KLM3) 96 Os 3d5 96 Bi (M5N5N67) 96* Pt (M5N67N67) 96* Pt (MNN) 978* Ir (M4N67N67) 996 P (KL3M) P (KL3M3) 6* Au (M5N67N67) 6* Au (MNN) 4 Lu 3p3 6* S (KLL3) 3 Os 3d3 39* Mo (L3M45M45) 39* Mo (LMM) 39 Nb (LM45M45) 4 Ir 3d5 4* Pt (M4N67N67)

20 Line positions 7 Hg (M5N67N67) 78 Ru (L3M3M45) * Au (M4N67N67) 8 Hf 3p3 6 Ir 3d3 6* S (KL3L3) 6* S (KLL) Pt 3d5 8 Tl (M5N67N67) 8 Tl (MNN) 44* Mo (LM45M45) 45 P s 6* Hg (M4N67N67) 6* Hg (MNN) 8 Pb (M5N67N67) 8 Rh (L3M3M45) 8 Pb (MNN) 94 Ta 3p3 Pt 3d3 6 Au 3d5 3 Tl (M4N67N67) 35 Bi (M5N67N67) 35 Bi (MNN) 56 Ru (L3M45M45) 56 Ru (LMM) 64 Lu 3p 8 W 3p3 8 Pb (M4N67N67) 8 Pd (L3M3M45) 9 Au 3d3 95 Hg 3d5 96 Th M5N5N7) 343 Bi (M4N67N67) 343 Bi (MNN) 365 Hf 3p 366 Rh (L3M45M45) 366 Rh (LMM) 367 Re 3p3 37* Cl (KL3L3) 37* Cl (KLL) 38 Ag (L3M3M45) 385 Hg 3d3 385 Ru (LM45M45) 389 Tl 3d5 44 U (M5N5N7) 457 Os 3p3 469 Ta 3p 47 S s 476 Pd (L3M45M45) 484 Pb 3d5 485 Tl 3d3 49 Lu 3s 57 Rh (LM5M5) 58 Ar (KLL) 55 Ir 3p3 575 W 3p 576 Ar (KLL3) 58 Bi 3d5 583 Ag (L3M45M45) 586 Pb 3d3 6 Ar (KLL3) 6 Hf 3s 633 Pd (L3M3M45) 634 Th (M5N7N7) 645 Pt 3p3 65 Ar (KL3L3) 66 Ar (KL3L3) 68 Re 3p 683 Po 3d5 688 Bi 3d3 694 Cd (L3M5M5) 694 Cd (LMM) 78 Ta 3s 743 Au 3p3 755 Ag (L3M3N45) 764 U (M5N7N7) 787 At 3d5 789 Th (M4N7N7) 79 Os 3p 798 Po 3d3 86 In (L3M5M5) 8 W 3s 8 Cl s 847 Hg 3p3 89 Rn 3d5 99 Ir 3p 99 At 3d3 99 Sn (L3M5M5) 93 Re 3s 94 U (M4N6N7) 957 Tl 3p3 3 Fr 3d5 34 Rh p3 3 Rn 3d3 37 Pt 3p 335 Sb (M5N45N45) 349 Os 3s 366 Pb 3p3 35 Fr 3d5 336 Fr 3d3 346 Rh p 348 Au 3p

21 Line positions 373 Pd p3 374 Ir 3s 377 Bi 3p3 36 Ar s 39 Ac 3d5 348 Ra 3d3 379 Hg 3p 396 Pt 3s 33 Po 3p3 333 Pd p 333 Th 3d5 335 Ag p3 337 Ac 3d3 34 Rh s 346 Tl 3p 345 Au 3s 346 At 3p3 344 Pa 3d5 349 Th 3d3 354 Ag p 3538 Rn 3p3 355 U 3d Pb 3p 356 Hg 3s 364 Pd s 368 K s 36 Pa 3d Fr 3p Bi 3p 374 Tl 3s 378 U 3d3 379 Ra 3p3 386 Ag s 385 Pb 3s 3854 Po 3p 399 Ac 3p Bi 3s 4* Ti (KL3L3) 48 At 3p 43 p3 438 Ca s 446 Th 3p3 449 Po 3s 459 Rn 3p 474 Pa 3p3 433 U 3p3 437 At 3s 437 Fr 3p 438 Sb p 448 Rn 3s 449 Ra 3p 449 Sc s 465 Fr 3s 4656 Ac 3p 4698 Sb s 48 Ra 3s 483 Th 3p 4966 Ti s 5 Pa 3p 5 Ac 3s 58 Th 3s 58 U 3p 5367 Pa 3s 5465 V s 5548 U 3s 5989 Cr s 6539 Mn s 7 Fe s 779 Co s 8333 Ni s 8979 Cu s 944 Lu p3 956 Hf p Zn s 988 Ta p3 7 W p3 349 Lu p 367 Ga s 535 Re p3 739 Hf p 87 Lu s 87 Os p3 3 Ge s 36 Ta p 5 Ir p3 7 Hf s 544 W p 564 Pt p3 68 Ta s 867 As s 99 Au p3 959 Re p W s 84 Hg p3 385 Os p 658 Se s 658 Tl p3 84 Ir p 968 Os s 335 Pb p3 373 Pt p 349 Ir s

22 Line positions 349 Bi p Br s 3734 Au p 384 Po p3 388 Pt s 49 Hg p 44 At p3 436 Kr s 4353 Au s 469 Rn p Tl p 53 Fr p3 5 Rb s 5 Pb p 5347 Tl s 5444 Ra p3 57 Bi p 586 Pb s 587 Ac p3 65 Sr s 644 Po p 63 Th p Bi s 6733 Pa p At p 6939 Po s 738 Y s 766 U p Rn p 7493 At s 797 Fr p 7998 Zr s 849 Rn s 8484 Ra p 8639 Fr s 8986 Nb s 983 Ac p 937 Ra s 9693 Th p 984 Ac s Mo s 34 Pa p 47 Th s 948 U p 44 Te s 5 Pa s 757 U s 7 Ru s 3 Rh s 435 Pd s 554 Ag s 67 Cd s 794 In s 9 Sn s 349 Sb s 384 Te s 3369 I s 3456 Xe s Cs s 3744 Ba s 3895 La s 4443 Ce s 499 Pr s Nd s 4584 Pm s Sm s 4859 Eu s 539 Gd s 5996 Tb s Dy s 5568 Ho s Er s 5939 Tm s 633 Yb s 6334 Lu s 6535 Hf s 6746 Ta s 6955 W s 7676 Re s 7387 Os s 76 Ir s Pt s 875 Au s 83 Hg s 8553 Tl s 885 Pb s 954 Bi s 935 Po s 9573 At s 9844 Rn s 37 Fr s 39 Ra s 6755 Ac s 965 Th s 6 Pa s 566 U s Ag (M4N45N45).pos Ag AgO AgO

23 Line positions AgSO4 Ag (M5N45N45).pos, Ag (MNN).pos 35. Mg97Ag Ag 35.4 AgSe 35. AgS 35.7 AgO 35.6 AgO 35. AgI AgF AgF Ag 3d5.pos AgF AgO AgCO AgF AgO CuAgSe AgSe AgSO AgI 368. AgS 368. Ag Ag(OAc) AgYb AgOOCCF Mg97Ag3 Al (KL3L3;D).pos, Al (KLL).pos 393. Al 39. AlAs AlO3/Al 389. AlN AlO AlO3/alpha 388. AlFeO AlO3/sapphire AlO3/gamma AlO3/anhydride Al(OH)3/bayerite AlO(OH)/boehmite 387. KAl(AlSi3O)(OH)/muscovite 387. LiAlSiO6/spodumene Mol Sieve A AlSiO5/sillimannite Al6SiO3/mullite AlSiO AlSi4O(OH)/pyrophyllite Al4Si4O(OH)8/kaolinite Na[AlSi3O8]/albite NaAlSi3O.HO/natrolite Mol Sieve X Mol Sieve Y H Zeolon Al (L3VV).pos, Al (LMM).pos 67. Al 53.4 AlO3/Al 66.4 AlO3/Al Al p.pos 7. AlB 7.9 Al 73.4 Fe3Al 73.6 AlAs 73.6 AlGaAs 73.6 CoAlO Mol Sieve A 73.7 AlO3/gamma 73.9 AlO3/alpha 74. AlN 74. AlO3/sapphire 74. AlOH/boehmite 74. Al(MoO4)3 74. NiAlO4 74. AlOH 74. Al(OH)3/bayerite 74.3 Al(WO4) Mica/muskovite 74.6 AlS AlI AlSiO5/sillimanite 74.7 AlCl MgAlO AlSiO5/mullite 74.8 H Zeolon 75. AlBr LiAlH AlF Ar (L3M3M3).pos. Ar Ar (L3M3M3;3P).pos

24 4 Line positions.8 Ar Ar p.pos 4.5 Ar in graphite As (LM45M45).pos 54.9 AsO NaAsO 5.9 NaHAsO4 As (L3M45M45).pos, As (LMM).pos 5. GaAs 4.8 As. AsS3. Ph3As 9.5 Ph3AsO 8.8 AsO3 7.5 AsO5 3.8 KAsF6 8. AsBr3.9 AsI3 As 3d.pos 4.6 InAs 4. AlGaAs 4. AlAs 4. GaAs 4.5 As 4.8 Ph3As 43.4 AsS AsI Ph3AsO 44.9 AsO AsBr3 46.AsO KAsF6 As p3.pos 33. GaAs 34.3 As 35.7 AsO 36.4 AsO AsO5 Au (M4N67N67).pos.5 Au Au (M5N67N67).pos, Au (MNN).pos 5.7 Au Au (N7VV).pos 69.8 Au Au (N67VV).pos, Au (NVV).pos 7. Au Au 4f7.pos 84. Au 84.5 AuSn 85. AuSn ClAuPh3P B s.pos 86.5 B4C 87. NaBH B 87.5 TiB 87.8 BH AlB 9.5 BN 93. H3BO3 9.6 NaB4O7.HO 93. BO NaBF4 Ba (M4N45N45).pos, Ba (MNN).pos 6.6 Ba 598. BaO Ba(ClO3).HO 596. BaSO Ba(NO3) Ba(ClO4) 595. Ba/Ca/Cd/Sr/in_montmorillonite BaF BaCl.HO Ba (N45O3O3).pos, Ba (NOO).pos 59.5 BaF/Au

25 Line positions BaCl 57.8 BaBr 55.4 BaBr 55.3 BaTiO3 Ba (N45O3V).pos 7.4 BaBr 7. BaCl 68.6 BaTiO3 Ba 3d5.pos BaCrO BaMoO BaS BaO BaCO Ba 78.7 Ba(NO3) 78.8 BaSO BaF Be s.pos.8 Be 3.7 BeO 5.3 BeF 5.3 NaBeF3 Bi (N6O45O45).pos, Bi (NOO) 3.7 Bi Bi (N7O45O45).pos. Bi Bi 4f7.pos 56.8 Bi 58.3 BiMoO BiS BiI BiO BiOCl 6.8 BiF3 6. Bi(SO4)3.HO Br (L3M45M45).pos, Br (LMM).pos 39. [N(C6H33)(CH3)3]Br 389. LiBr NaBr 388. KBr KBrO3 Br 3d.pos 66.7 Ph4AsBr 68.3 CsBr 68.4 RbBr 68.7 KBr 68.8 NaBr 68.9 LiBr 68.9 CuBr 69. KPtBr KPtBr4 7. Bromanil 74.8 KBrO3 C (KLL).pos, C (KLL).pos 6. Graphite C s.pos 8.6 TiC 8.8 WC 83.9 Fe3C 83.9 K3Fe(CN) Graphite 84.6 PhNH 84.7 Benzene 85. -CH C5H5N 85.6 C6H5F(C*H) 85.6 EtNH 85.7 C6H5Cl(C*H) 85.7 ( -C*HCFH-)n 85.9 PVC(-C*HCHCl-) 86. KCN 86.3 CH3C*HOH 86.3 C*H3CN 86.4 (-C*HCF-) 86.5 ( CH3C*H)O 86.5 PVA(-CHC*HOH-)n 86.9 CH3COOC*HCH3 87. CS 87. PVC(-CHC*HCl-) 87. C6H5Cl(C*Cl) 87. CH3C*N

26 6 Line positions 87.8 C6H5F(C*F) 87.9 (-CHC*FH-)n 87.9 CH3C*OCH3 88. Fe(CO)5 88. HNCSNH 88. CH3C*OONa 88.4 CH3C*ONH 88.7 HNCONH 89.3 CH3C*OOH 89.4 NaCO Cl3C*COONa 89.6 CaCO HCCl3 9. NaHCO3 9.9 (-CHC*F-)n 9.9 CO 9. Teflon(-CFCF-)n 9.4 CCl4 9.9 C*F3COOEt 94.7 HCF CF4 Ca (LM3M3).pos, Ca (LMM).pos 98. Ca 9.5 CaO 9.9 CaCO3 9.9 CaCl 88.9 CaF Ca p3.pos Ca CaCrO CaS 347. CaCO Ca3Si3O CaO CaF 348. CaSO CaCl Cd (M4N45N45).pos, Cd (MNN).pos Cd 38.5 CdO 38.4 CdTe 38. CdSe.65Te Zn.3Cd.7Se 38.5 Zn.5Cd.5Se 38. Zn.7Cd.3Se 38. Zn.9Cd.Se 38.3 CdS 38. CdSe 38.5 CdI 38. Cd(OH) 38. CdBr.4HO (CdCl).5HO CdF Ba/Ca/Cd/Sr/in_montmorillonite Cd (M5N45N45).pos 377. Cd 37.5 Cd CdI CdTe CdTe CdTe CdO CdSe CdS 37. CdF Cd 3d5.pos 44. CdO 44.6 Hg.8Cd.Te 45. CdSe 45. Cd 45. Cd(OH) 45. CdCO3 45. CdTe 45.3 CdS 45.4 CdI 45.9 CdF 46. CdBr 46. CdCl Ce (M4N45N67).pos, Ce (MNN).pos 77. CeO Ce (M5N45N67).pos 755. CeO Ce 3d5.pos 88.9 CeO CeAl CeCuSi

27 Line positions Ce CePd CeSe 886. CeH3 Cl (Kl3L3).pos, Cl (KLL).pos 39. CsCl 39.3 KCl 39. RbCl 39.4 LiCl 39.9 NaCl Cl (LVV).pos 8.5 GdCl3.H 8. KCl 8. KClO3 8.7 KClO4 Cl p3.pos 96.3 CsCl 98.3 UOCl 98.4 KCl 98.5 LiCl 98.5 ZnCl 98.6 NaCl 98.6 RhCl KPdCl KPtCl PdCl 99.4 NiCl 99.6 CuCl 99.7 ZnCl.5 Poly(-chlorostyren).6 PVC 6. KClO3 8.7 KClO4 Co (L3M45M45).pos Co3O Co CoO K3Co(CN) Co(NH3)6Cl CoSiF6 Co (LMM).pos 77.7 Co((C6H5)3PO)(NO3) Co (M3VV).pos 53.6 Co Co p3.pos 778. CoS Co Co3O CoOOH 78.4 CoO 78.3 Co(OH) 78.3 CoAlO Co(NH3)6Cl K3Co(CN) CoF CoF CoSiF CoSO4 Cr (L3M3M45).pos, Cr (LMM).pos 58.8 CrO3 57. Cr 55.5 CrF3 Cr p3.pos Cr K3Cr(CN) CrO Cr(CO) Cr(acac) CrOOH Cr(OH) CrCl NaCrO KCrO7 58. CrO NaCrO4 Cs (M4N45N45).pos, Cs (MNN).pos CsOH CsSO4 Cs (N5O3O3).pos 46.3 Cs

28 8 Line positions Cs (N45O3O3).pos 5.8 CsF/Au 49. CsCl 5. CsCl 49. CsBr 5.4 CsBr Cs (N45O3V).pos 6.6 CsBr 6.4 CsCl Cs 3d5.pos 73.6 CsF 73.9 CsI 73.9 CsSO4 74. CsBr 74. CsCl 74. CsF 74. CsOH 76.4 Cs Cu (LM45M45).pos 939. Cu CuO 934. (GeO).5(NaO).3(CuO)./glass 934. (GeO).6(NaO).3(CuO)./glass (GeO).65(NaO).3(CuO).5/glass Cu (LVV).pos Cu Cu Cu (L3M45M45).pos, Cu (LMM).pos 98.6 Cu 98.6 Cu64Zn Ag8.6Au7.Cu CuSe 98. CuS 98. CuCrO CuO 97.8 CuFeS 97.7 CuSe 97.7 AgCuSe 97.6 CuInSe 97. CuS 97. CuCO3(OH) 97. CuIn3Se5 97. CuGa5Se Cu(OH) 96.8 AlCuO CuO 96.7 CuInS 96.6 CuMoO Cu3MoO CuCO CuBr 96. CuI 96. CuSO CuCl 95.5 CuCl 95.3 Cu(NO3) 95. CuSiO3 95. CuF 94.6 CuCN 94.5 [CuC(CN)3] 94.4 CuS Cu (L3VV).pos 9. Cu 98.4 Cu 96. Cu 94. Cu 9. Cu Cu (M3VV).pos, Cu (MVV).pos 6.4 Cu A Fe/Cu A Fe/Cu Cu p3.pos 93.9 CuInSe 93.3 CuS 93.5 CuO 93.5 CuS 93.5 CuCl 93.6 Cu64Zn Cu 933. CuCN CuO 935. CuCl Cu(acac)

29 Line positions CuSO Cu(OH) 936. CuF Dy (M4N67N67).pos 38. Dy Dy (M5N45N45).pos 96. Dy Dy (M5N67N67).pos 8. Dy Dy (M45N45N67).pos, Dy (MNN).pos 5. Dy Dy 3d5.pos 95.5 Dy 98.9 DyO3 Dy 4d.pos 5.4 Dy 67.7 DyO3 Er (M4N67N67).pos 48. Er 49. ErO3 Er (M5N45N45).pos 35. Er 37. ErO3 Er (M5N67N67).pos 387. Er 386. ErO3 Er (M45N45N67).pos, Er (MNN).pos 8. Er. ErO3 Er 4d.pos 67.3 Er 68.7 ErO3 Eu (M4N67N67).pos 5. Eu Eu (M5N45N45.pos 846. Eu Eu (M5N67N67).pos. Eu Eu (M45N45N67).pos, Eu (MNN).pos 98. Eu Eu 3d5.pos 5.6 Eu Eu 4d.pos 8. Eu 35.9 EuO3 F (KLL).pos 68. LiF F (KLL3).pos 67.4 LiF F (KL3L3).pos, F (KLL).pos AgF PbF 658. LaF PrF SmF NdF ThF CuF InF SrF 656. BaF 656. GdF3

30 3 Line positions 656. CdF 656. K3FeF YF KTiF ZnF CrF MnF NiF CaF HfF KNbF NaTiF NaZrF NaF 655. KTaF LiF MgF NaSnF Na3AlF NaGeF KSbF CsF SiF6 monolayer/ni 653. NaSiF SiF6 monolayer/o/ni 65.9 [Ni(CF3COO)] 65.8 NaBF Al.3(OH).3.HO 65.4 (-CF-CF-)n 65.7 AlF3 F s.pos KF CuF NaF CdF CaF UF 685. LiF MgF Na3AlF CsF 686. NaSiF (-CHF-CH-)n 687. NaBF (-CF-CH-)n (-CF-CF)n 694. NF4BF4 Fe (L3M45M45).pos, Fe (LMM).pos 73. FeS 7.9 FeB 7.9 FeB 7.7 Fe 7.6 CuFeS Fe (M3VV).pos, Fe (MVV).pos A Fe/Cu Fe p3.pos 76.7 Fe 77. K4Fe(CN)6 77. FeS 77.4 FeB 78. Fe3C 79.6 FeO 79.6 K3Fe(CN)6 7.6 Fe3O4 7.9 FeO3 7. FeSO4 Ga (LM4M4).pos 9.5 GaN Ga (L3M45M45).pos, Ga (LMM).pos 68. Ga 66.3 GaAs 65.6 GaP 65.3 GaSe CuGa5Se GaN 6.3 GaO3 Ga (M3VV).pos, Ga (MVV).pos 56. Ga Ga p3.pos 6.7 Ga 6.8 GaP 6.9 GaO3 Ga 3d.pos 8.7 Ga

31 Line positions 3 9. AlGaAs 9.3 GaAs 9.3 GaP 9.5 GaN.5 GaO3 Gd (M4N67N67).pos. Gd Gd (M5N45N45).pos 884. Gd Gd (M5N6N67).pos 7. Gd Gd (M45N45N67).pos, Gc (MNN).pos. Gd Gd 3d5.pos 87. Gd 89. GdO3 9. Gd(SO4)3 Gd 4d.pso 4.4 Gd 43.8 GdO Gd(SO4)3 Ge (L3M45M45).pos, Ge (LMM).pos 45. Ge 44.8 GeTe 43.7 GeS 43.5 GeSe 4.8 GeSe3 4.8 GeSe 4.7 GeSe GeO 36.6 Si.4Ge.9O NaGeF NaGeF6 Ge p3.pos 7. Ge 9.8 GeS.4 GeO.3 NaGeF6 Ge 3d.pos 9.3 Ge 3.5 GeS 3.7 GeSe 3.7 GeO 33.3 NaGeF6 Hf (M4N67N67).pos 669. Hf Hf (M5N67N67).pos, Hf (MNN).pos 65. Hf Hf (M45N45N67).pos 4. Hf Hf 4f7.pos 4. Hf 6.7 HfO Hg (M4N67N67).pos, Hg (MNN).pos 59.8 Hg Hg 4f7.pos 99.9 Hg. Hg.8Cd.Te.8 HgCl.8 HgO. HgS/cinnabar.4 HgCl Ho (M4N67N67).pos 37. Ho Ho (M5N45N45).pos 998. Ho Ho (M5N67N67).pos

32 3 Line positions 33. Ho Ho (M45N45N67).pos, Ho (MNN).pos 65. Ho Ho 4d.pos 59.6 Ho I (M4N45N45).pos 59. I 58.3 AgI 57.7 CdI 57.3 UI3 57. KI 57. LiI 56.4 SrI 53.8 KNiIO6 I (M5N45N45).pos, I (MNN).pos 57.3 NiI 57. CuI 57. CdI 56.8 AgI 56. ZnI 53.6 KNiIO6 I 3d5.pos 68.4 NaI 68.8 KI 69. CdI 69,4 AgI 69.7 LiI 69.9 I 6.3 UI3 6.5 ICl 6.5 ICl IO NaIO3 64. NaIO3 In (M4N45N45).pos, In (MNN).pos 4. In 49.3 InP 48.9 InTe CuInSe 48. InP 48. InSe CuIn3Se InS CuInS 46.5 InO InI In(OH)3.nH 45.3 In(OH) InBr InPO InCl In(PO3) In(PO3)4 44. (NH4)3[InF6] 43.7 InF3 4.6 InSb In (M5N45N45).pos In 393. In InP 396. InP In (M5N45N45;G).pos 4.6 In In 3d5.pos In 444. CuInSe InSb InP InTe InSe InO InS InCl 445. In(OH) In(acac) InI InBr InCl InF3 Ir (M4N67N67).pos Ir

33 Line positions 33 Ir (M5N67N67).pos, Ir (MNN).pos 9.8 Ir Ir (N4N67N67).pos, Ir (NNN).pos 7. Ir Ir 4f7.pos 6.8 Ir 6. IrO 6.7 IrCl KIrCl6 K (LM3M3;D).pos 5.7 KBr 5. KF 49.3 KSbF6 K (L3M3M3).pos, K (LMM).pos 5. KF 49.3 KSbF KBr K p3.pos 9. K4PO7 9.8 KCl 9.8 KI 9.5 KF 93. KBr 93.5 K3PO KSbF K 94.7 KCN Kr (L3M45M45).pos 46.4 Kr(gas)(vac) Kr 3d.pos 87. Kr in graphite La (M4N45N67).pos 78. LaO3 La (M5N45N67).pos 7. LaO3 La (N45O3O3).pos, La (NOO).pos 64. LaF3/Au La 3d5.pos LaO La LaH3 La 4d5.pos.3 LaO3 3.9 La Li (KVV).pos 5.9 Li 48.4 Li-O/L O 43.6 Li-O/L O 37.6 Li-O/L O 4.3 Li-O/5L O 36. Li-O/5L O Li s.pos 54.8 Li 54.9 LiOH 55. LiCO LiO 55.7 LiF 56. LiCl 56.8 LiBr Lu (M4N67N67).pos 65. Lu Lu (M5N45N67).pos 37. Lu Lu (M5N67N67).pos, Lu (MNN).pos 56. Lu Lu 4d5.pos

34 34 Line positions 96.5 LuO Lu 98.5 Lu(SO4)3 Lu 4f7.pos 6.3 Lu Mg (KL3L3).pos, Mg (KLL).pos 85.6 Mg 8.7 MgBr.6HO 8.6 (Mg/Fe)SiO4 8.5 KMg3Si3AlO(OH/F) 8.5 Mg3H(SiO3)4 8.5 (Mg/Fe)SiO3 8.4 MgO 79. (Na/Al/Mg)Si4O(OH).nHO 78.8 MgSO4.7HO 78.5 MgCl/Au 78. MgF Mg (L3VV).pos 43. Mg/Ru 3. O/Mg/Ru Mg s.pos 3.7 Mg(OH) 33. Mg 34. MgAlO3 35. MgF Mg p.pos 49.5 Mg(OH) 49.6 Mg 5.4 MgAlO4 5.4 MgO 5. MgF 5.6 MgSO4.7HO Mn (L3M3M45).pos, Mn (LMM).pos Mn MnO 585. MnO MnS Mn3O4 58. MnSO4 Mn p3.pos Na4Mn(CN) Mn(C5H5) Mn 64.9 MnO 64.9 MnS 64.4 Mn3O MnO MnOOH 64. MnCl 64. MnBr 64.6 MnO 64.6 MnF MnSO KMnO4 Mo (LM45M45).pos, Mo (LMM).pos 37.4 MoOx 43.6 Mo Mo (L3M45M45).pos 39. MoSi 38.8 Mo 3. MoOx Mo 3d5.pos 7.7 MoSi 7.9 Mo 7.9 MoB 9. MoS 9.6 MoO 3. MoCl3 3.6 MoCl4 3. MoCl5 3. (NH4)MoO4 3.7 MoOx 3.8 MoO3 N (KVV).pos Gd(NO3)3.5HO 385. GaN 383. FeN 379. BN NH3

35 Line positions 35 N s.pos 397. GaN Si3N K4Fe(CN) BN Na(N*NN*) NH C5H5N/Pyridine EtNH 399. PhCN HNCONH C6HN4/Urotropin KCN 4. C4H5N/Pyrrole 4.3 (NH4)SO4 4.4 Et4NCl 4.7 NH4Cl 4. Bu4NHSO4 4.9 Na(NN*N) 43. Pyridine N-oxide 43.8 NaNO 44.7 KPt(NO) R-NO 47.3 NaNO3 48. R-ONO Na (KL3L3).pos, Na (KLL).pos Na 99. NaI 99.6 NaBr 99.5 NaCO NaCl 99. Na3PO NaOAc NaCO NaSO NaO NaHPO NaNO NaPO NaHPO NaF NaSiF NaBF4 Na (L3VV).pos 3.8 NaI 3. NaBr.6 NaCl. NaF Na s.pos 7.8 NaN3 7.8 NaCO4 7. Na3PO4 7. NaOAc 7. NaF 7. NaSO4 7.4 NaNO3 7.5 NaCO3 7.5 NaHPO4 7.6 NaI 7.6 NaPO3 7.6 NaCl 7.7 NaSiF6 7.7 NaBr 7.8 Na 7. NaHPO4 7.5 NaO 7.7 NaBF4 Nb (M45N3V).pos, Nb (MNV).pos 67.8 Nb 65.6 NbHx 6.6 NbO5 Nb 3d5.pos.4 Nb 3. NbHx 3.7 NbO 3.8 NbN 6.5 KNbO3 7. NbBr5 7.6 NbO5 7.7 NbS 8. NbCl5 Nd (M5N45N45).pos, Nd (MNN).pos 733. Nd Nd (M45N45N67).pos 84. Nd

36 36 Line positions Nd 3d5.pos 98.8 Nd 98. NdO Nd(SO4)3 Nd 4d.pos.8 NdO3.5 Nd(SO4)3 Ne (KL3L3).pos 88. Ne in Fe Ne s.pos 86.6 Ne in Au 863. Ne in graphite Ne in Fe Ni (LVV).pos NiO Ni(OH) (Ni(OH)).75(HO).6(NiCO3) (Ni(OH))3.HO 86.9 NiOOH 86.7 KNiIO6 Ni (L3M45M45).pos, Ni (LMM).pos 856. ((PO5).4(VO5).6).95(NiO) ((PO5).4(VO5).6).98(NiO) ((PO5).4(VO5).6).9(NiO) ((PO5).4(VO5).6).85(NiO) NiO 848. Ni(OH) 848. NiOOH (Ni(OH)).75(HO).6(NiCO3) Ni 846. Ni/Ca.66Ni Al7Co5Ni AlNi 843. ((PO5).4(VO5).6).9(NiO) NiO/Ca.66Ni NiO 84.9 (Ni(OH))3.HO 84.4 NiF 84.4 Ni(acac) 84.7 Ni(OH)/Ca.66Ni.833 Ni p3.pos 85.7 Ni 85.8 NiS NiO Ni(acac) Ni(OH) 856. NiO NiCl NiSO Ni(NO3) NiF.4HO 86. KNiF6 O (KL3L3).pos, O (KLL).pos 55. PbO 53. PbO 53. AgO 5.8 HMoO4 5.6 HWO4 5.3 PbCO3 5.8 ZrO 5.6 (CH3)CH(CH)CH(NH)COOH 5. C6H5C(O)C(O)C6H5 5. NaCH3O 5. ZnO 59.9 CuCo CaCO COOH(CH)4COOH 59.3 CaO 59.3 Mg(OH) 59.3 [Mg(CH3C(O)CHC(O)CH3)] 59.7 NaCo HOCH(CH)8CHOH 59. Na8(AlSiO4)6Cl(OH)n 59. [Mg(C6HOC(O)C3H7)] 58.8 CaSiO CaSO Al(OH) LiOH 58.5 AlO Mol-Sieve-A 58.3 NaOh 58. KAl(AlSi3O)(OH) 57.9 NaPO HO 57.7 NaAlSi3O C6H5SiO3C6H AlSi4O(OH)

37 Line positions H zeolon 56.8 SiO O s.pos 59.3 CrO 59.5 NiO 59.6 FeO FeO 59.9 CoO3 53. Fe3O4 53. K4PO7 53. Co3O4 53. CrO3 53. CoO 53.4 K3PO NaSiO*3.HO 53. AlO3/sapphire 53. Ni(OH) 53.4 Al(OH) CaCO CrO NaCO BeO 53.7 R-O-CO*-Ph 53.8 NiO3 53. NiSO4 53. KClO4 53. p-benzoquinone 53. PhCONH 53. R-O-CO*-(CH)n KClO NaSiO3.HO* (CH)n-OH 533. BO Ba(NO3) 533. SiO 533. R-O*-CO-Ph 533. HO Hydroquinone R-O*-CO-(CH)n- Os 4f7.pos 5.7 Os 5.9 KOsI6 5. OsO 5. Os(HSO3) 5.9 KOsBr6 53. OsCl3 53. KOsCl KOs(NO)Cl5 55. KOsO(OH)4 Os (M4N67N67).pos, Os (MNN).pos 97.7 KOsCl K4Os(CN)6 P (KL3L3),pos, P (KLL).pos Cd3P InP 858. Zn3P 858. Cd(3-x)Zn(x)P 858. CdP 858. Fe4Ni4P4B ZnSiP CdGeP ZnP GaP P 856. P/red 853. P4S 85.6 Na3SPO Ca3(PO4) 85.9 Ni3(PO4) 85.8 Mn3(PO4) 85.8 NaHPO FePO Na3PO Na4PO PON InPO GaPO BPO NaPO NaPFO P4O [NH4]PF [(CH3)P(N(CH3))] 845. NH4PF [PCl(C6H5)] [PCl(N(CH3))] 84.8 [PCl(CH3)] 84. [PCl(CH3O)] 84. [P(O)(CH3O)(CH3)] 84.3 [PSF(N(CH3))] 84. [PF(N(CH3))] 84. [P(O)Cl(CH3O)] 84.4 [PFN]5 P p3.pos

38 38 Line positions 8.3 Zn3P 8.9 InP 9.4 GaP 9.8 ZnP 3.7 P/red 3.9 Ph3P 3.5 Ph3PS 3.5 Ph3PO 3.8 Na3PO4 3.9 AlPO4 33. NaHPO4 34. NaHPO NaPO (PhO)3P 35. P4O 37.7 NH4PF Na4PO7 Pb (N6O45O45).pos, Pb (NOO).pos 96.3 Pb 95.5 PbTe 94.8 PbSe 94.6 PbS 93.4 PbI 93. PbO 9.9 PbO 9.8 PbCrO4 9.8 Pb3O4 9.6 PbBr 9.6 PbTiO3 9. PbCl 9. PbCO3 9. Pb(OH) 9.7 Pb(NO3) 9.7 Pb3(OH)(CO3) 9.7 PbZrO3 9.5 Pb(CH3O) 9. PbSiO3 9.6 PbF 9. PbSO4 Pb 4f7.pos 36.8 Pb 37.3 PbTe 37.3 PbO 37.4 PbO 37.5 PbS 37.6 PbSe 38. Pb(OH) 38. Ph4Pb 38.5 PbI 38.6 PbSO PbBr 38.8 PbF 38.9 PbCl 39.3 Pb(NO3) 4. PbSO4 Pd (M4N45N45).pos, Pd (MNN).pos 39.4 PdCl 37.8 Pd 35.7 PdO 33. KPdCl4 Pd (M45N3V).pos 76.9 Pd 74.7 PdO 74. PdCl Pd (M45N45N45).pos KPdCl Pd Pd 3d5.pos 335. Pd PdO PdI Pd(Ph3P) 337. PdBr KPdBr PdCl PdO KPdCl Pd(OAc) KPd(NO) KPdCl6 Pm (M5N45N45).pos 77. Pm Pm (M45N45N67).pos 885. Pm

39 Line positions 39 Pm 3d5.pos PmCl3 Pr (M5N45N45).pos, Pr (MNN).pos 695. Pr Pr (M45N45N67).pos 795. Pr Pr 3d5.pos 93.8 Pr PrO PrO Pr 4d.pos 6. PrO3 6. PrO Pt (M4N67N67).pos 4.5 Pt 35. KPtCl4 Pt (M5N67N67).pos, Pt (MNN).pos 96.7 Pt Pt 4f7.pos 7. Pt 7.4 Pt(Ph3P)3 7.4 Pt(Ph3P)4 7.5 PtSi 7.6 IPt(Me3P)/cis 7.6 KPtBr4 7.6 Pt(OH) 7.7 IPt(Me3P)/trans 73. PtSi 73. ClPt(Ph3P)/cis 73.4 KPtCl KPtI Pt(NH3)4Cl 73.6 PtCl 74. PtO 74.6 KPtBr6 75. PtO 75.4 KPtCl PtCl Cl4Pt(Et3P) 76.3 Pt(NH3)6Cl KPtF6 Rb 3d5.pos 9.8 RbF 9.9 RbCl. Rb3PO4. RbBr.4 RbI.5 Rb Re 4f7.pos 4.5 Re 43. ReO 43.9 Cl3ReO(Ph3P) 44. KReCl ReO3 Rh 3d5.pos 37. Rh 37.4 ClRh(Ph3P) KRhO 38.6 RhI RhO CaRhO RhWO K3RhCl6 3. RhCl3.3HO 3. RhCl3 3.5 K3Rh(NO)6 3. K3RhF6 Ru 3d5.pos 8. Ru 8.9 RuO 8.8 RuCl3 8.5 RuO RuO4 84. BaRuO4 S (KL3L3).pos, S (KLL).pos 9.9 FeS

40 4 Line positions 9.9 NiS 9.9 PbS 9. AgS 9. FeAsS 8.9 SbS3 8.4 MoS 8. HgS 8. CuS 7.6 CdS 7. ZnS 6.7 KS 6. S 6. S8 6. NaS.9HO 6. FeS 5.9 Na((CH5)NCS).3HO 5.9 NiWS 5. NaSO3.5HO 5. HCHCH(NH)C(O)OH 4.8 (CH3)S 4.8 WS 4.6 NH4SCN 4.3 (CHAuClNS)n 4. ZnSO4 4. K(CH(CH3)OCS) 3.9 C4H3S(CH)5C(CN) 3.9 CH3SCHCHCH(NH)C(O)OH.6 CS. NaSCN.7 (CHAuClNS)n.6 NaSO3.5HO.5 CoSO4.5 NaSO3.4 CuSO4.4 NaHSO3.3 FeSO4.7HO.3 NiSO4. Fe(SO4)3.nHO. MnSO4 9.9 BaSO4 9.7 (NH4)SO4.FeSO4.6HO 9.7 CaSO4.HO 9.6 HgSO4 9.5 (NH4)SO4 9.3 (NH4)(SO4) 9.3 SrSO4 9.3 Al(NH4)(SO4).HO 9. KAl(SO4).HO 9. MgSO4.7HO 9. KSO7 9. BeSO4 9. Al(SO4)3.8HO 9. SnSO4 8.9 K(SO4) 8.8 LiSO4 8.5 NaSO4 8. KSO4 7.8 NaSO3 5.9 CaSO4 3.9 (CH3)S 3.7 [PS(CH3O)3] 3.3 [PSCl(CH3O)] 3. [PSCl(CH3)].9 [PSCl3].5 (CH3S).5 (CH3S).9 (CF3S).7 [PSF3].5 CH3SH.4 SF (CH3)SO 98.7 SO(CH3O) 98.6 HS 98. SOCl 97.6 (CH3O)SO 97. SOCl 95.5 SOClF 95.5 SO 94.5 SOF 94.3 SClF SF SOF 9.6 SF6 S p.pos 6.8 PbS 6.6 FeS 6.7 CdS 6. NHCSNH 6.3 ZnS 6.8 NiS 6.8 NaS*SO3 6.8 WS 63. FeS/Pyrite 63. PhS 63. Cysteine 63.7 CS 63.8 S 64.3 Thiophene 64.4 PhSSPh 66.3 PhSONa

41 Line positions MeSO 67.4 SO 67.6 NaSO3 68. p-nhc6h4so3na 68.6 NaSS*O3 69. MeSO 69. CuSO NaSO CaSO SF6 Sb (M4N45N45).pos, Sb (MNN).pos Sb 46. SbS5 46. SbS SbO KSbF6 Sb 3d5.pos 58. Bu3Sb 58. Sb 58.6 AlSb 58.9 Ph3Sb 59.3 SbS SbS3 53. SbO SbO KSbF6 Sc p3.pos Sc 4.7 ScN 4.4 ClSc(C5H5) 4.8 ScO3 4.9 ScO3 Sc (L3M3M3).pos, Sc (LMM).pos ScO Sc oxalate Sc acetylacetonate 39.8 ScF3 Se (L3M45M45).pos 37.3 Zn.3Cd.7Se 37. Zn.4Cd.58Se 37. Se 36.8 CdSe 36.7 Zn.5Cd.5Se 36.5 Zn.7Cd.3Se 35.9 Zn.9Cd.Se 35.8 ZnSe 34.3 PhSe 34. PhSe 3.9 ClSePh 3. ISePh 3.9 PhSeO 3.6 SeO 3. HSeO3 98. HSeO4 Se 3d5.pos 53.4 PbSe 53.8 CuInSe 54.5 GeSe 54.6 GaSe InSe AsSe3 55. Se 55.8 PhSe 55.8 PhSe 57.6 PhSeO 57.7 ClSePh 58. ISePh 58.8 SeO 58.8 PhSeO(OH) 59. HSeO3 6. HSeO4 Si (KL3L3).pos, Si (KLL).pos 67. MoSi 66.6 Si 63.8 SiC 6.5 Si3N4 6. Mol Sieve A 6. Penthylsilicone 69.6 Mica/Muscovite 69.5 AlSiO5/Sillimanite 69.4 Mol Sieve X 69. Kaolinite 68.8 SiO 68.8 Methylsilicone 68.6 Mol Sieve Y 68.6 SiO/Quartz 66.4 NaSiF6

42 4 Line positions Si p.pos 98.8 NiSi 99.5 Si 99.5 Fe3Si 99.6 MoSi 99.8 PdSi.5 PtSi.6 SiC.9 Me3SiOSiMe3. Ph4Si. Et3SiOH.3 Ph3SiOSiPh3.4 Mol Sieve A. Si3N4. Mol Sieve X.4 Mica/Muscovite.6 AlSiO5/Sillimanite.7 Phenylsilicone.8 Mol Sieve Y.9 EtSiCl3.9 Methylsilicone 3. AlSiO5/Mullite 3. Kaolinite 3.3 SiO 3.7 SiO/Quartz 4.3 NaSiF6 Sm (M4N67N67).pos 94. SmO3 Sm (M5N45N45).pos 88. SmO3 Sm (M5N67N67).pos 68. SmO3 Sm (M45N45N67).pos 95. SmO3 Sm 3d5.pos 8. Sm 83. SmO Sm(SO4)3 Sn (M4N45N45).pos, Sn (MNN).pos Sn SnS 434. SnO 43.6 SnO 43.7 NaSnO NaSnF Sn 3d5.pos Sn SnS Ph3SnOH SnSe Ph4Sn SnO SmCl (NH4)SnCl KSnF NaSnO SnBr SnO 487. Ph3SnCl SnF NaSnF KSnF SnF4 Sr 3d5.pos 33. SrCO SrF 34.3 SrSO Sr 34.7 Sr(NO3) 35.3 SrO Ta (M5N67N67).pos, Ta (MNN).pos Ta Ta 4f7.pos.9 Ta 5.9 KTaO4 6.5 TaO5 6.6 TaS 6.7 TaS 6.9 TaBr5 7.3 TaCl5 7.8 TaF5

43 Line positions KTaF7 Tb (M4N67N67).pos 56. Tb Tb (M5N45N45).pos 9. Tb Tb (M5N67N67).pos 3. Tb Tb (M45N45N67).pos, Tb (MNN).pos 68. Tb Tb 3d5.pos 4.4 TbO 4.5 TbO3 4. Tb Tb 4d.pos 46. Tb 48.7 TbO3 49. TbO Te (M4N45N45).pos, Te (MNN).pos 49. Te 49. CdSe.65Te CdTe PhTe TeI(CH5)] TeBr TeO [TeBr(C6H5)] [TeI(CH3)] [TeBr(C6H5CH3)] (NH4)TeCl ClTePh TeCl(C6H5)] 486. TeCl NaTeO TeO Te(OH)6 Te 3d5.pos 57.3 Hg.8Cd.Te 57.7 CdTe 57.7 GeTe 57.9 Te PhTe KTeO TeI TeO 576. ClTePh TeBr NaTeO TeCl (NH4)TeCl Te(OH) TeO3 Th (N67O45O45).pos 54. Th Th (N67O45V).pos, Th (NOV).pos 49. Th Th 4d5.pos 675. Th ThO Th 4f7.pos 333. Th ThO ThF4 Ti (KL3L3).pos 4. TiO Ti (L3M3M45).pos, Ti (LMM).pos 49. Ti 48. TiC 49.8 NaTiF6 Ti p3.pos 454. Ti TiB

44 44 Line positions TiC 455. TiO TiN 457. ClTi(C5H5) TiCl BaTiO3 (cubic/tetra) TiO 459. TiO (anatase/rutile) 46.6 NaTiF6 Tl 4f7.pos 7.5 TlO3 7.7 Tl 8.5 TlI 8.7 TlS 8.7 Tl4S3 9. TlCl 9. TlBr 9. TlF Tm (M4N67N67).pos 487. Tm Tl (N6O45O45).pos, Tl (NOO).pos 85. Tl Tm (M5N45N45).pos 8. Tm Tm (M5N67N67).pos 44. Tm Tm (M45N45N67).pos, Tm (MNN).pos 7. Tm Tm 4d.pos 75.4 Tm 76.6 TmO Tm(SO4)3 U (N67O45N45).pos 9. U U (N67O45V).pos 84. U U 4f7.pos U UCl UBr USe US UBr4 38. UOCl 38. US 38. UF3 38. UOBr 38. UCl4 38. UO 38.3 UOCl 38.3 USe 38.4 UOBr 38.5 UOBr 38.5 UTe U3O CaUO4 38. UOBr 38.3 UTe UO UOCl 38.6 U(SO4) 38.9 UCl5 38. UF KUF UOF UF6 V (L3M3M45).pos, V (LMM).pos 47. V 468. VO VO V p3.pos 5. V 5.9 V(C5H5) 53.3 K4V(CN)6 54. V(acac) VN

45 Line positions VO(acac) 56.3 VO 56.4 VOCl 57.3 Na3VO VO5 W (M5N67N67).pos, W (MNN).pos 77.8 WS 73.9 HWO WO3 7. NaWO4 W 4f7.pos 3.3 W 3.5 WC 3.7 WO 33. WS 35. CaWO WO WBr6 36. HWO NaWO WBr Al(WO4) WCl6 37. WOCl4 Xe (M4N45N45).pos 545. Xe in graphite Xe in Fe 545. Xe in graphite 545. Xe Xe in Fe Xe/Ni 54.4 Na4XeO6 Xe 3d5.pos Xe in Au Xe in Cu Xe in graphite 67. Xe in Fe 674. Na4XeO6 Y (M45N3V).pos, Y (MNV).pos 4.3 Y 3.3 YHx 7.8 YO3 Y 3d5.pos 55.8 Y 56. YHx 57. YO3 6. Y(SO4)3 Yb (M4N67N67).pos 549. Yb Yb (M5N67N67).pos 5. Yb Yb (M45N45N67).pos 3. Yb Yb 4d5.pos 8.4 Yb 85.4 YbO Yb(SO4)3 Zn (L3M45M45).pos, Zn (LMM).pos 99.7 Cu64Zn Zn 99.3 ZnTe ZnS ZnSe ZnCl ZnFeO ZnI ZnO/SiO 988. ZnO/Si 988. Zn5(CO3)(OH) AlZnO [Zn(CH3C(O)CHC(O)CH3)] Zn(acac) ZnAlO ZnO ZnCO Zn4SiO7(OH).HO ZnBr 987. ZnSiO Zn(OH) 986. ZnF

46 46 Line positions 986. ZnSO4 Zn p3.pos.9 ZnP.4 Zn(acac).6 ZnS.7 Zn.8 ZnF.9 ZnCl. ZnO.5 ZnI 3. ZnSO4 3.4 ZnBr Zr (M45N3V).pos, Zr (MNV).pos 48.6 Zr 45.3 ZrHx 4.9 ZrO Zr 3d5.pos 79. Zr 79.6 ZrHx 83.3 ZrO 84. KZrF ZrF4

47 Auger Parameters All photoelectron lines are in BE, all Auger lines are in KE [,, 3]! The Auger parameters are the sum of the energy of the photoelectron line (BE) and Auger line (KE). The values are saved in the directoriy Unifit_7_User_Files\auger parameters\*.aup. Ag 3d5 + Ag (M4N45N45).aup 77.= Mg97Ag3 76.= Ag 75.3= AgS 75.= AgSe 74.5= AgO 74.= AgI 74.= AgO 73.= AgF 7.9= AgF 7.= AgSO4 Al p + Al (KL3L3).aup 466.= Al 464.8= AlAs 463.= AlN 46.= AlO3/alpha 46.5= AlO3/gamma 46.= AlO3/sapphire 46.8= AlOOH/boehmite 46.5= AlSiO5/sillimannite 46.4= Mica/muscovite 46.= Al(OH)3/bayerite 46.3= H Zeolon 46.6= Mol Sieve A As 3d + As (L3M45M45).aup 66.5= As 66.4= AsI3 66.=4.+5. GaAs 65.4= AsS3 63.9=4.8+. Ph3As 63.8= Ph3AsO 63.6= AsO3 63.5= AsO5 63.4= AsBr3 6.6= KAsF6 Au 4f7 + Au (M5N67N67).aup Ba 3d5 + Ba (M4N45N45).aup 38.6= Ba 377.9= BaO 376.9= BaSO = BaF Br 3d + Br (L3M45M45).aup 458.= LiBr 459.= KBrO = KBr Ca p3 + Ca (L3M3M3).aup 644.= Ca 639.8= CaO 64.= CaCl 636.8= CaF 638.8= CaCO3 Cd 3d5 + Cd (M4N45N45).aup 789.= Cd 787.6= CdTe 786.7= CdSe 786.6= CdS 786.6= CdO 786.6= CdI 784.9= CdF Co p3 + Cu (L3M45M45).aup 55.8= CoSiF6 55.= Co 55.3= Co(NH3)6Cl = K3Co(CN)6 Cr p3 + Cr (L3M3M45).aup.5= Cr 99.7= Au

48 48 Auger Parameters Cs 3d5 + Cs (M4N45N45).aup 9.9= CsOH 9.3= CsSO4 Cu p3 + Cu (L3M45M45).aup 85.= CuF 85.7= CuO 85.3= Cu 85.5= CuCl 849.4= CuInSe 849.= CuO 848.= CuCl F s + F (KL3L3).aup 34.4= (-CF-CF-)n 34.7= CuF 34.5= CdF 34.= CaF 34.= MgF 339.8= LiF 339.8= NaBF = CsF 339.6= Na3AlF = NaF 339.= NaSiF6 Fe p3 + Fe (L3M45M45).aup 4.3= FeB 49.3= Fe Ga 3d + Ga (L3M45M45).aup 86.8= Ga 85.6= GaAs 84.9= GaP 84.= GaN 8.9= GaO3 Ge 3d + Ge (L3M45M45).aup 74.5= Ge 74.= GeS 73.6= GeSe 7.4= GeO 69.= NaGeF6 I 3d5 + I (M4N45N45).aup 37.7= AgI 37.6= UI3 36.7= LiI 35.7= KI In 3d5 + In (M4N45N45).aup 854.= In 853.4= InTe3 85.7= CuInSe 85.6= InP 85.5= InSe3 85.= InS3 85.6= InI3 85.8= InO3 85.8= InBr3 85.6= InCl = InF3 K p3 + K (LM3M3).aup 543.8= KBr 543.= KSbF6 54.6= KF Mg p + Mg (KL3L3).aup 35.= Mg 3.8= MgO 3.4= MgSO4.7HO 9.= MgF Mn p3 + Mn (LM3M45).aup 7.3= MnO 5.7= MnS 5.4= Mn 3.7= MnSO4 Mo 3d5 + Mo (L3M45M45).aup 66.8= Mo 66.7= MoSi 64.9= MoOx N s + N (KVV).aup 83.9= Gd(NO3)3.5HO 78.= GaN

49 Auger Parameters = BN 775.4= NH3 Na s + Na (KL3L3).aup 66.= Na 6.8= NaI 6.3= NaO 6.3= NaBr 6.9= NaCl 6.3= NaCO3 6.3= NaCO4 6.3= Na3PO4 6.= NaHPO4 6.= NaPO3 6.= NaHPO4 6.= NaSO4 6.= NaOAc 6.8= NaNO3 59.8= NaBF4 59.8= NaF 59.4= NaSiF6 Nb 3d5 + Nb (M45N3V).aup 37.= Nb 369.7= NbO = NbHx Ne s + Ne (KL3L3).aup 68.4= Ne in Fe Ni p3 + Ni (L3M45M45).aup 699.8= NiF 698.9= Ni 698.= Ni(acac) O s + O(KL3L3).aup 43.8= PbO 4.= PbO 4.7= ZrO 4.= CaCO3 4.8= HO 4.7= CaSO4 4.6= CaO 4.= CaSiO3 4.= Al(OH)3 39.9= NaPO3 39.6= SiO 39.6= NaAlSi3O8 39.= AlO3 P p + P (KL3L3).aup 987.3= InP 986.8= P/red 986.7= GaP 986.5= P4S 983.8= P4O 983.5= Na4PO = Na3PO = NaPO3 98.9= NH4PF6 Pb 4f7 + Pb (N6O45O45).aup 33.= Pb 3.7= PbTe 3.4= PbSe 3.= PbS 3.7= PbI 3.4= PbBr 3.= PbCl 3.5= PbO 3.= Pb(NO3) 3.= PbO 3.=4.+9. PbSO4 9.9= Pb(OH) 9.= PbF Pd 3d5 + Pd (M4N45N45).aup 66.9= Pd 66.= KPdCl4 Pt 4f7 + Pt (M4N67N67).aup.7= Pt 8.6= KPtCl4 S p + S (KL3L3).aup 78.9= NiS 78.8= FeS/Pyrite 78.4= WS 77.= S 77.= CuSO4 76.= NaSS*O3 75.8= ZnS

50 5 Auger Parameters 75.3= NaSO4 74.9= NaSO3 74.9= SF6 74.6= NaS*SO3 73.6= SO Sb 3d5 + Sb (M4N45N45),aup 99.7= Sb 99.6= SbS3 99.5= SbS = SbO = KSbF6 Se 3d5 + Se (L3M45M45).aup 36.= Se 36.4= SeO 36.= PhSe 36.= HSeO = PhSe 359.5= PhSeO 359.= HSeO4 Si p + Si (KL3L3).aup 76.8= MoSi 76.= Si 74.4= SiC 73.5=.+6.5 Si3N4 7.3= SiO/Quartz 7.= Mica/Muscovite 7.= Kaolinite 7.5=.4+6. Mol Sieve A 7.= AlSiO5/Sillimanite 7.7= NaSiF6 Sn 3d5 + Sn (M4N45N45).aup 9.= Sn 9.3= SnS 99.= SnO 98.= NaSnF3 Ta 4f7 + Ta (M5N67N67).aup 696.6= Ta Te 3d5 + Te (M4N45N45).aup 65.= Te 64.= TeBr4 63.5= CdTe 63.3= (NH4)TeCl6 63.= TeO 63.= TeCl4 6.8= TeO3 6.5= ClTePh 6.4= PhTe 6.3= NaTeO4 6.= Te(OH)6 Ti p3 + Ti (L3M3M45).aup 873.= Ti 87.8= TiC 87.4= NaTiF6 V p3 + V (L3M3M45).aup 984.= V W 4f7 + W (M5N67N67).aup 76.= WS 76.= HWO = WO = NaWO4 Xe 3d5 + Xe (M4N45N45).aup 5.5= Na4XeO6 5.= Xe in Fe 4.9= Xe in graphite Y 3d5 + Y (M45N3V).aup 8.= Y 79.5= YHx 76.4= YO3 Zn p3 + Zn (L3M45M45).aup 3.8= Zn.9= ZnTe.5= ZnSe.3= ZnS.3= ZnCl.= ZnI.7= ZnBr 9.8= ZnO 9.= ZnSO4