2008/4/18 ver0.1 T. Nishida VESTA ( ) CrystalMaker VESTA VESTA http://www.geocities.jp/kmo_mma/ 2008 4 Ver1.4 Windows, Mac, Linux Windows ZIP ZIP VESTA.exe ZIP VESTA K. Momma and F. Izumi, Commission on Crystallogr. Comput., IUCr Newslett., No. 7 (2006) 106-119.
(1) : (Cubic, Tetragonal ) (Fm3, Pm3 ) (2) : a, b, c,,, (3) : (x, y, z) (Cubic) (Tetragonal) (Orthorhombic) (Hexagonal) (Rhombohedra, Trigonal) (Monoclinic) (Triclinic) 7 2.1 Bravais 14 (200 ) International Tables for Crystallography A http://www.cryst.ehu.es/ 2.1 Bravais
AMCSD (American Mineralogist Crystal Structure Database) COD (Crystallography Open Database) IUCr AMCSD(http://rruff.geo.arizona.edu/AMS/amcsd.php) 2.2 AMCSD 2.2 Gereral search search Pt (platinum) : Fm3m : a=3.9158 : Pt ( 0, 0, 0) 2.3 AMCSD
Si (silicon) : : a= : Si (,, ) diamond : : a= : C (,, ) SrTiO3 : : a= : Sr (,, ) Ti (,, ) O1 (,, ) O2 (,, ) BaTiO3 AMCSD : : a= : Ba (,, ) Ti (,, ) O1 (,, ) O2 (,, ) PbTiO3 : : a= : Pb (,, ) Ti (,, ) O1 (,, ) O2 (,, ) Al2O3, corundum : : a= c= : Al (,, ) O (,, ) CIF
3.1 VESTA ( 3.1) 3.1 VESTA File-newstructure 3.2, 3.3 SrTiO3( ) 3.2 ( )
3.3 ( )
3.4 OK ( 3.4) ( )
3.5 Properties-Atoms Properties 3.5 Atoms Atom style Radii type atom Ionic ( 3.5)
(c) 3.6 (d) 1unit cell 3.6(a) boundary range ( ) cell Properties General Unit cell single cell All cells ( (c)) cell
(c) 3.7 (a, b, c ) unit cell Edit-Lattice planes ( 3.7(a)) 0.5 unit cell ( ) 6 ( (c))
3.8 3.8(a) (1unit cell )O Al Manipulation rotation distance Al, O 1.85
(c) 3.9 Bond Polyhedral (Bond) Edit Bonds ( 3.9(a))Al, O Al-O 1.85 2 Add OK Apply Al-O 0-2 ( ) Ball-and-stick Polyhedral ( (c))
(c) (d) 3.10 3.10(a) 2x2 unit cells Boundary ( ) Cutoff planes O 2 4.34 1 2.2 (0.22nm) 1 0.22nm
3.11 (001) 2 (1 ) 3.11 O 120 120 60 3.12 PbTiO3 3.12 PbTiO3 Pb ( ) O