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