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2008/4/18 ver0.1 T. Nishida
1.
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.
2.
(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.
3.1
VESTA ( 3.1)
3.1 VESTA
File-newstructure
3.2, 3.3
SrTiO3()
3.2 ()
(a)
(b)
3.3 ()
(a)
(b)
3.4
OK ( 3.4)
()
(a)
(b)
3.5 Properties-Atoms
Properties 3.5
Atoms Atom style Radii type atom Ionic
( 3.5(b))
(a) (b)
(c) (d)
3.6
1unit cell
3.6(a) boundary range ((b))
cell Properties
General Unit cell single cellAll cells((c))
cell
(a) (b)
(c)
3.7
(a, b, c )unit cell
Edit-Lattice planes ( 3.7(a))
0.5 unit cell
((b)) 6
((c))
(a)
(b)
3.8
3.8(a) (1unit cell )O Al
(b)
Manipulation rotation distance Al, O
1.85
(a)
(b) (c)
3.9 Bond Polyhedral
(Bond)
Edit Bonds ( 3.9(a))Al, O
Al-O 1.85
2Add OK Apply
Al-O 0-2((b))
Ball-and-stick Polyhedral (
(c))
(a) (b)
(c) (d)
3.10
3.10(a) 2x2 unit cells
Boundary
((b)) Cutoff planes
O
2 4.341 2.2(0.22nm)
1 0.22nm
3.11 (001)
2 (1 ) 3.11
O 120 120 60
3.12 PbTiO3
3.12 PbTiO3Pb
() O