Table 1 Atomic coordinates, occupancies and isotropic displacement parameters obtained from Rietveld refinement (C2/c) of TOF Neutron (Oak Ridge NOMAD BL-1B) diffraction data.
From: Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3
Wyckoff | x | y | z | occ | U iso | |
|---|---|---|---|---|---|---|
Li1 | 8f | 0.2543(2) | 0.0840(1) | 0.0044(9) | 1 | 0.25(8) |
Li2 | 4d | 0.25 | 0.25 | 0.5 | 1 | 0.037(4) |
Li3 | 4e | 0 | 0.7531(8) | 0.25 | 0.32(4) | 0.20(7) |
Os3 | 4e | 0 | 0.7531(8) | 0.25 | 0.68(4) | 0.20(7) |
Os4 | 4e | 0 | 0.0777(7) | 0.25 | 0.46(2) | 0.0043(2) |
Li4 | 4e | 0 | 0.0777(7) | 0.25 | 0.54(2) | 0.0043(2) |
Os5 | 4e | 0 | 0.4026(6) | 0.25 | 0.56(2) | 0.0082(2) |
Li5 | 4e | 0 | 0.4026(6) | 0.25 | 0.44(2) | 0.0082(2) |
O1 | 8f | 0.1335(7) | 0.2414(5) | 0.1344(4) | 1 | 0.029(3) |
O2 | 8f | 0.1269(8) | 0.5770(5) | 0.1414(4) | 1 | 0.0085(3) |
O3 | 8f | 0.1387(8) | 0.9181(5) | 0.1332(5) | 1 | 0.0082(8) |
