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1
2 RIETAN-FP [1] VESTA [2]
3 { y 1, y 2,, y N } { Y 1,Y 2,,Y N } { σ 1,σ 2,,σ N } L ν = N j=1 ν Y j y j ν σ j 1/ν ν L2 L2 L2 { Y j } { y j } { σ j } p normal ( Y j ) = ( ) 2 1 exp Y y j j 2 2πσ j 2σ j Y 1, Y 2,, Y N { Y 1,Y 2,,Y N } P( Y 1,Y 2,,Y N ) = p normal ( Y 1 ) p normal ( Y 2 ) p normal ( Y N ) = ( ) 2 1 exp Y y πσ 1 2σ 1 ( ) 2 1 exp Y y πσ 2 2σ 2 ( ) 2 1 exp Y y N N 2 2πσ N 2σ N
4 ( ) 2 1 N = exp Y y j j ( 2π ) N 2 σ 1 σ 2 σ j=1 2σ j N { σ j } L2 L 2 = N j=1 2 Y j y j 2 σ j 1/2 P( Y 1,Y 2,,Y N ) { Y 1,Y 2,,Y N } = Y 1 + Y 2 ++ Y N N L2 y 1 = y 2 = = y N σ 1 = σ 2 = = σ N { Y j } 0, 1, 2,... { y j } p Poisson ( Y j ) = 1 Y j ( ) Y j ( )! y j exp( y j ) σ j = y j ν < 2 ν < 2 L1 L 1 = N j=1 Y j y j σ j L1
5 { Y 1,Y 2,,Y N } L1 L1 L1 ν > 2 ν ν L = lim ν N j=1 Y j y j σ j ν ν 1/ν = max Y y j j σ j L L { Y 1,Y 2,,Y N } L
6 L2 (1) (2) (3) (4) (5) (1) g x, y, z B (2) a, b, c, α, β, γ(3), (4), (5) Pauling Bond valence Brown Altermatt Bond valence sum n BVS = exp r r 0 j b j=1 n r j r 0 bond valence parameter b 0.37 A Brown Altermatt bond valence parameter [3] b BVS
7 AtomWork AtomWork AtomWork (MatNavi) AtomWork (1) AtomWork Web AtomWork NIMS (2) AtomWork AtomWork Windows TeraPadMac OS X mi Windows 7 Mac OS X TeraPad
8 (1) Web terapad mi (2) Vector Web TeraPad mi Vector TeraPad Crrl Mac OS X [command] (1) ShiftShiftShiftShift (2) CtrlC (3) CtrlV (4) CtrlF (5) CtrlS (6) CtrlZ RIETAN-FP RIETAN-FP (1) Web Web RIETAN-FPVENUS RIETAN-FPVENUS
9 (2) RIETAN-FPVENUS documentation.zip (3) documents Readme_Win.pdf (4) RIETAN-FP Install_RIETAN_VENUS.bat (5) RIETAN_VENUS_examples Program Files RIETAN_VENUS RIETAN-FP RIETAN-FP (1) RIETAN_VENUS_examples FapatiteJ (2) FapatiteJ *.bat, *.ins, *.int Ctrl (3) FapatiteJ.bat (4) *.lst RIETVIEW (5) Windows_versions
10 VESTA VESTA (1) Web Web VESTA (2) Web VESTA
11 BaSO4 (1) BaSO4 (2) RIETAN_VENUS RIETAN_VENUS_examples BaSO4_LB BaSO4 BaSO4.int BaSO4 (3) BaSO4.int BaSO4.int TeraPad.exe OK TeraPad (4) GENERAL 2Θ Y (5) BaSO4.int BaSO4 (1) Web AtomWork Web
12 (2) AtomWork AtomWork (3) AtomWork (MatNavi) (4) Search materials Inorganic Material Database Find materials that have... Chemical system - e.g. Mg Al Ba S O Search materials Ba S O (5) Ba[SO4] (6) BaSO4 Miyake 1978 American Mineralogist Am. Mineral. [M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am. Mineral. 63, (1978)] Web Data type Structure (7) Space group Space group: Pnma, No. 62 (8) Crystal Structure (Standardized) cell parameters Crystal structure (Published)... (Standardized) Cell parameters: a = nm, b = nm, c = nm, α = 90º, β = 90º, γ = 90º (9) Crystal Structure (Standardized) Atom coordinates Ba, S, O1, O2, O3
13 RIETAN-FP *.bat RIETAN-FP *.ins (1) RIETAN_VENUS_examples FapatiteJ Fapatite Fapatite_LB FapatiteJ.bat FapatiteJ.ins BaSO4 (2) FapatiteJ.bat SET SAMPLE=FapatiteJ SET SAMPLE=BaSO4 (3) FapatiteJ.bat FapatiteJ.ins BaSO4.bat, BaSO4.ins (4) BaSO4.ins RIETAN-FP BaSO4.ins (*.ins) *.ins (1) 45 Fluorapatite, Ca5F(PO4)3
14 Barite, BaSO4 (2) NBEAM = 1: 48 BaSO4 (3) NMODE = 0: 51 (4) NPRINT = 062 (5) NTARG = 4: 76 CuKα (6) R12: Kα2/Kα1 81 BaSO4 BaSO4.int Kα2 R12 = 0.5:... R12 = 0.0:... (7) CTHM1 = : 82 (8) NSURFR = 0: 84 (9) NTRAN = 0: 91 - (10)135 O- P Ca2+ F- / Ba S O / (11) PHNAME1: 168 PHNAME1 = 'Fluorapatite': (25). PHNAME1 = 'Barite': (25). (12) VNS1: 170 VNS1 = 'A-176': (Vol.No. of Int.Tables: A or I)-...
15 VNS1 = 'A-62': (Vol.No. of Int.Tables: A or I)-... (13) HKLM1: 173 HKLM1 = 'P 63/m ': hklmhermann-mauguin... HKLM1 = 'P n m a ': hklmhermann-mauguin... (14) LPAIR1: Bijvoet 180 Barite (15) INDIV1: 189 (16) IHA1, IKA1, ILA1: (17) IHP1, IKP1, ILP1: IHP1 = 1 IKP1 = 0 ILP1 = 0 (18) IHP2, IKP2, ILP2, IHP3, IKP3, ILP3: (19) NPRFN: 231 NPRFN = 1 (20) NSHIFT: 246 NSHIFT = 4 (1) SHIFTN: 285 SHIFTN E E E
16 SHIFTN (2) ROUGH: 289 (3) BKGD: #, bj (j = 011). BKGD E E E (1) SCALE: 309 (2) # : pseudo-voigt, :... #, U, V, W, a dummy. FWHM E E E #, a0, a1, a2, a dummy. ASYM E #, eta_l0, eta_l1, eta_h0, and eta_h1. ETA #, Ue and Pe. ANISOBR # 16. DUMMY # : pseudo-voigt, :... #, U, V, W, a dummy.
17 FWHM E E E #, a0, a1, a2, a dummy. ASYM E #, eta_l0, eta_l1, eta_h0, and eta_h1. ETA #, Ue and Pe. ANISOBR # 16. DUMMY (3) PREF: 386 PREF PREF (4) CELLQ: 389 BaSO4 AtomWork CELLQ CELLQ (5) 397 BaSO4 AtomWork O1/O O2/O O3/O E P/P Ca1/Ca E Ca2/Ca E
18 F/F Ba/Ba S/S O1/O O2/O O3/O (1) NCUT: (2) NEXC: (3) NINNT: 1 (4) NRANGE: (5) NPAT: (6) IWIDTH, IHEIGHT, IYMIN, IYMAX, LBG, LDEL, IOFFSETD, IPSIZE, IFSIZE, ILSIZE: (7) INDREF: (8) IOFFSET1: (6) PC: 7.00 (7) NLESQ: (8) NESD: (9) NAUTO: (10)NCYCL: 100 (11)CONV: (1) (12)NCONV: (2)6
19 (13)NC: 0 (14)NUPDT: NUPDT = 0:... NUPDT = 1!... NUPDT = 0!... NUPDT = 1:... (15) NFR: (16) NMEM: NPRINT = 0 *.lst NMEM = 1 (17) NDA: NDA = 1 (18) TITLE: *.fos TITLE = 'Fluorapatite' TITLE = 'Barite' (19) LANOM, NPIXA, NPIXB, NPIXC, LGR, LFOFC, EPSD, TSCAT1, TSCAT2: *.ins *.ins
20 *.ins VESTA (1) VESTA (2) File Open... BaSO4.ins (3) [Edit] [Bonds...] Bonds - BaSO4.ins (4) [New] Seach mode Search A2 bonded to A1 Boundary mode Search additional atoms if A1 is included in the boundary (5) A1: S A2 O Max. length: 3 S 3 A O (6) [Apply] S O (7) [Ok] Bonds - BaSO4.lst (8) [Style] Style Polyhedral (9)
21 (10) *.ins VNS1CELLQ VESTA *.ins *.ins (1) BaSO4.bat (2) RIETVIEW (3) RIETVIEW EditUndo Axis 6,000 (4) RIETVIEW Click OK to quit the output window OK (5) RIETAN-FP BaSO4.lst
22 (6) *.lst R (7) R Rwp Rwp 20 % Structure parameters Atom Site neq * g =... Ba 4c x 1/4 z S 4c x 1/4 z O1 4c x 1/4 z O2 4c x 1/4 z O3 8d x y z O3 8d 4c x, 1/4, z Ba, S, O1, O2 y 0.25 (i) (ii) (iii) (iv) (v)
23 Ba O B (1) BaSO4.ins SHIFTN SHIFTN (2) IYMAX = 20000: y (). IYMAX = 7000: y (). (3) BaSO.ins (4) BaSO4.bat (5) RIETVIEW (1) BaSO4.ins (2) (U, V, W) # : pseudo-voigt,...
24 #, U, V, W, a dummy. FWHM E E E FWHM E E E BaSO4.ins U W V (3) BaSO4.bat (4) RIETVIEW (1) BaSO4.ins (2) (a0, a1, a2) # : pseudo-voigt,... #, U, V, W, a dummy. FWHM E E E #, a0, a1, a2, a dummy. ASYM E FWHM12 ASYM E (3) BaSO4.bat (4) RIETVIEW (1) BaSO4.ins (2) (eta_l0, eta_l1, eta_h0, eta_h1) # : pseudo-voigt,...
25 #, U, V, W, a dummy. FWHM E E E #, a0, a1, a2, a dummy. ASYM E #, eta_l0, eta_l1, eta_h0, and eta_h1. ETA FWHM12 ASYM12 ETA (3) BaSO4.bat (4) RIETVIEW (1) BaSO4.ins (2) Ba x z Ba y 0.25 Ba/Ba Ba/Ba Ba y (3) BaSO4.bat (4) RIETVIEW (1) BaSO4.ins
26 (2) Ba BS, O1, O2, O3 x, y, z Ba, S, O1, O2 y 0.25 Ba/Ba S/S O1/O O2/O O3/O Ba x, z Ba/Ba S/S O1/O O2/O O3/O (3) BaSO4.bat (4) RIETVIEW (1) BaSO4.ins (2) S, O1, O2, O3 B Ba/Ba S/S O1/O O2/O O3/O Ba B S, O1, O2, O3 x, y, z Ba/Ba
27 S/S O1/O O2/O O3/O (3) BaSO4.bat (4) RIETVIEW RIETVIEW
28 R (1) RIETVIEW 20º 50º (2) BaSO4.lst (3) Reliability factors,... Rwp 12 % % Re 10 % Re Rwp Re Re (4) BaSO4.lst *** Summary of possible reflections (based on the refined... (5) RIETVIEW BaSO4.lst RIETVIEW hkl! 2-theta! Iobs!! Ical 011! ! 12447! 13676! (Iobs < Ical) 111! ! 41762! 46866! (Iobs < Ical) 002! ! 31995! 29778! (Iobs > Ical) 210! ! 92965! 97218! (Iobs < Ical) 102! ! 76833! 68112! (Iobs > Ical) 020! ! 39397! 46934! (Iobs < Ical)
29 hkl2-thetaiobs Ical (6) h0l Iobs > Ical0k0 Iobs < Ical b b (1) BaSO4.ins (2) IHP1, IKP1, ILP1: IHP1 = 1 IKP1 = 0 ILP1 = 0 IHP1 = 0 IKP1 = 1 ILP1 = 0 (3) PREF PREF (4) BaSO4.bat (5) RIETVIEW
30 (6) BaSO4.lst (7) *** R factors, final parameters, and... Preferred-orientation parameter, r (14) (8) Reliability factors,... Rwp 9 % Re 10 % Rwp Re (9) *** Summary of possible reflections (based on the refined... POF (preferred orientation correction) hkl! 2-theta! Iobs!! Ical!! POF 011! ! 25230! 27636! ! ! 41763! 44912! ! ! 32048! 32047! ! ! 92955! 95074! ! ! 76871! 77113! ! ! 36265! 35715! 0.748
31 (1) Cu Kα1 (2) (3) (4) (5) (6) (7) (8) Rwp (9) (10) (11) (1) (2) (3) (4) (5)
32 CuKα1 X 2Θ: 20º 130º 0.02º BaSO4 RIETAN-FP [1] 10 Miyake [2] Pnma (#62) Rwp =?.?? %... Site g a =?.????(?) A b =?.????(?) A c =?.????(?) A Vcell =???.???(?) A 3 Z =?dcalc =?.?? Mg/m 3 Atom site g x y z B (A 2 ) Ba 4c (9) 1/ (9) 0.739(18) S... O1... O2... O3... [1] F. Izumi and K. Momma, Solid State Phenom., 130, (2007). [2] M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am. Mineral., 63, (1978).
33 BVS; Bond Valence Sum SO4 2 (1) VESTA [File] [Open...] BaSO4.lst (2) [Edit] [Bonds...] Bonds - BaSO4.lst (3) [New] Search mode Search A2 bonded to A1 Boundary mode Search additional atoms if A1 is included in the boundary (4) A1: S A2 O Max. length: 3 (5) [Apply] S O (6) [Ok] Bonds - BaSO4.lst (7) [Style] Style Polyhedral (8) Select Select (9) SO4 (10) bond angle bond angle (11) O1 S O2 O1 S O2
34 SO4 Bond type length (A ) S O (8) S O (8) S O3, S-O (4) Bond type angle (º) O1-S-O (3) O2-S-O3, O2-S-O (3) O1-S-O3, O1-S-O (3) O3-S-O (3) BVS Ba BVSBond Valence Sum (1) Web documents VESTA bvparm2011.cif (2) bvparm2011.cif Ba 2 O Ba +2 O 2 bond valence parameter r 0 b 0.37 VESTA b 0.37 (3) VESTA [Edit] [Bonds...] Bonds - BaSO4.lst (4) S O B O (5) [Ctrl] [Shift] Ba Mac [Shift]+[Command]+
35 (6) Bond valence parameter bvparm2011.cif r 0 (7) VESTA bond valence sum BVS 0.2 [4] M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am. Mineral., 63, (1978). [1] F. Izumi and K. Momma, Solid State Phenom., 130, (2007). [2] K. Momma and F. Izumi, J. Appl. Crystallogr., 44, (2011). [3] I. D. Brown and D. Altermatt, Acta Cryst. B 41, (1985). [4] M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am. Mineral., 63, (1978).
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