例 岩塩(塩化ナトリウム): -...
TRANSCRIPT
1
1 NaCl 2015/11/09
VESTA Ver3.3.1OSWindows7Internet Explorer 11.0
1) HP 5
NaCl.cif
CIF*.cif
2) VESTA
3) FileOpenOpen
NaCl.cif
a b c
NaCl
FileEditViewObjectsHelp STATUS
2
Cc
OrientationOrientation
OK
4)7)
VESTA
4)
OrientationOrientation
View directionProjection vector c u0, v0,
w1 a b u1, v1, w0Upward vector
b h0, k1, l0 c h0, k0, l1
Projection vector u0
01
3
ApplyOK
Orientation
c
8
VESTA 1 5
4
5)
VESTA a b c
0x 10y 10z 1
BoundaryBoundaryRanges of
fractional coordinates
x (max) = 1 2
y (max) = 1 2
z (max) = 1 2
x (max) =1
12
Apply 1 8 a b c
2 OKBoundary
5
6)
PropertiesProperties
General -Unit cell-LineAll unit cells
Unit cell
OKProperties
6
7)
PropertiesProperties
Atoms -Atom styleShow as ballsRadii type
Ionic
Atoms-Radius and colorNaClRadius
Na3.2Cl4NaCl
ColorSelect
NaCl
Color 255 255 255OK
OKProperties
7
8)13) VESTA
8)
BoundaryBoundaryRanges of
fractional coordinates
x (max) = 2 1
y (max) = 2 1
z (max) = 2 1
x (max) = 2
21
Apply 8 1 OK
Boundary
8
PropertiesProperties
Atoms-Radius and colorNaClRadius
Na1.6Cl2
ColorSelect
NaColor249, 220, 60ClColor49, 252, 2
OK
OKProperties
9
9)
EditBondsBonds
BondsNew
Search modeSearch A2 bonded to A1A1 A2
Boundary modeDo not search atoms beyond the boundary
Show polyhedra
2 Na Cl A1NaA2Cl
Min. lengthMax. length Min. length0Max. length3
Max. length1.6
1.63
ApplyAtom 1Na
Atom 2ClMin.0Max.3Bound.1
Apply
Delete
ApplyNa-Cl
OKBonds
10
10)
Objects
SiteL
11
11)
1Na 1
STATUSNa0.00000,
1.00000, 0.00000
2
Na, Cl2
Na-Cl2.820(5) 2 Na
0.50000, 0.50000, 1.00000Cl1.00000, 0.50000, 1.00000STATUS
Na
STATUS
Na+
Cl
STATUS
12
3
Na, Cl, Na
3 (Na-Cl-Na)
78.4630(0) 3 Na1.00000, 0.00000, 1.00000Cl
1.00000, 1.00000, 0.50000Na0.00000, 1.00000, 1.00000STATUS
12)
Rotate
Magnify
Translate
13)
PropertiesProperties
General -Unit cellSingle unit cell
Unit cell
General -Unit cellLine style 1
Solid linesDotted linesDashed lines
STATUS
Na+ Na+
Cl
13
Line width2.0
Atoms -Atom styleShow as ballsRadii type
AtomicIonicvan der
Waals
Atoms-Radius and colorNaClRadius
Color
3 RGU0255
ColorSelect
OK
OKProperties
ViewOverall AppearanceOverall Appearance
ProjectionPerspectiveViewpoint
NearFar
Depth-cueingEnable depth-cueing
OKOverall Appearance
14)
ToolsRotation modesDrag
OrientationFree rotationAround X axisAround Y axis
Around Z axis
*
ToolsRotation modesAnimation
Click
OrientationFree rotationAround X axisAround Y axisAround Z
axis*
Rotation modesPush
*
a b c