1. はじめにe-m.skr.jp/sub/vesta-v001-gaku.pdf2008/4/18 ver0.1 t. nishida 注意...

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