Chemistry Reference
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B
TET(
Cs
)
39.8
2.360
2.357
2.235
56.6
59.9
66.5
14
A
′
A+B
RHO(
C
2
v
)
14
B
1
48.3
2.433
2.267
3.367
95.9
64.9
123.2
64(
a
1);.165(
a
1);.174(
a
2);.205(
b
1);.269(
b
2);.321(
a
1)
b
B
RHO(
C
2
v
)
14
B
2
53.6
2.648
2.265
3.545
103.0
71.5
149.4
B
REC(D
2
h
)
14
B
3u
80.7
2.352
2.215
2.352
46.7
46.7
0.0
B
SQR(
D
2
h
)
14
B
1g
88.3
2.267
2.267
2.267
45.0
45.0
0.0
A+B
RHO(
C
2
v
)
12
A
2
94.4
2.478
2.223
3.683
111.9
67.8
173.2
64(
a
1);.102(
a
2);.203(
a
1);.227(
b
1);.258(
b
2);.319(
a
1)
b
A
RHO(
C
1)
10
A
2
143.0
2.873
2.167
2.874
86.0
85.9
137.2
68(
a
);.130(
a
);.244(
a
);.248(
a
);.342(
a
);.369(
a
)
f
B
RHO(
C
2
v
)
10
B
1
144.2
2.728
2.109
3.026
91.7
80.7
140.5
B
TET(
C
2
v
)
18
B
2
194.1
2.458
2.409
2.515
62.9
61.3
74.7
B
LIN(
D
2
h
)
200.5
6.719
2.063
2.593
0.0
180.0
0.0
14
∑
O
d
Source:
. Salahub,.D..et.al.,.
Phys. Rev. B
,.66,.155425,.2002..With.permission.
a.
Initial. structure. (IS). deined. in. Figure. 1. of. Ref.. [198].. (TET.=.tetrahedral;. RHO.=.rhombus. SQR.=.square;. REC.=.rectangular. LIN.=.linear). and. symmetry. group.
imposed.during.the.optimization.with.method.B.between.parentheses.
b.
Attribution.based.on.
C
2
v
.
c.
Attribution.based.on.
D
2
h
.
d.
Attribution.based.on.
D
′
h
.
e.
Attribution.based.on.
Td
.
f.
Attribution.based.on.
C
1.
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