Table 6.
Atomic coordinates, and equivalent isotropic displacement parameters U eq [Å2] (standard deviations in parentheses) for γ‐ZrB2O5 and γ‐HfB2O5 at 119.6 GPa. All atoms are located at the Wyckoff position 4e.
|
γ‐ZrB2O5 |
|
|
|
|
|---|---|---|---|---|
|
Atom |
x |
y |
z |
U eq |
|
Zr1 |
0.0168(3) |
0.1152(2) |
0.6763(6) |
0.0085(6) |
|
B1 |
0.511(5) |
0.221(4) |
0.41(2) |
0.0025(5) |
|
B2 |
0.443(9) |
0.074(5) |
1.13(2) |
0.0031(6) |
|
O1 |
0.794(6) |
0.101(3) |
0.16(1) |
0.0036(5) |
|
O2 |
0.311(6) |
0.880(2) |
0.14(1) |
0.0035(5) |
|
O3 |
0.277(6) |
0.204(4) |
0.1(1) |
0.0050(7) |
|
O4 |
0.278(7) |
0.149(4) |
0.31(1) |
0.0042(5) |
|
O5 |
0.747(5) |
0.080(3) |
0.458(9) |
0.0035(5) |
|
| ||||
|
γ‐HfB2O5 | ||||
|---|---|---|---|---|
|
Atom |
x |
y |
z |
U eq |
|
Hf1 |
0.4392(2) |
0.37445(7) |
0.3009(2) |
0.0126(9) |
|
B1 |
0.011(5) |
0.170(2) |
0.125(8) |
0.017(3) |
|
B2 |
0.135(4) |
0.077(2) |
0.441(6) |
0.010(2) |
|
O1 |
0.229(3) |
0.560(2) |
0.076(5) |
0.018(2) |
|
O2 |
0.092(3) |
0.811(2) |
0.261(5) |
0.018(2) |
|
O3 |
0.264(3) |
0.259(2) |
0.032(5) |
0.027(2) |
|
O4 |
0.268(3) |
0.089(2) |
0.258(5) |
0.034(2) |
|
O5 |
0.0755(3) |
0.071(2) |
0.063(5) |
0.015(2) |