Table 1. Standardized Fractional Atomic Coordinates and Isotropic Displacement Parameters for Ho2Ni0.769(5)Si1.231(5) [oP32; Pnma (No. 62)]a.
| atom |
atomic
coordinates |
occupation |
||||
|---|---|---|---|---|---|---|
| Zr2Ni0.48P | Ho2Ni0.769(5)Si1.231(5) | x | z | Uiso [Å2] | Zr2Ni0.48P | Ho2Ni0.769(5)Si1.231(5) |
| Zr1 | Ho1 | 0.03409(2) | 0.78768(4) | 0.0068(1) | 1 | 1 |
| Zr2 | Ho2 | 0.14664(3) | 0.09384(4) | 0.0068(1) | 1 | 1 |
| Zr3 | Ho3 | 0.27026(3) | 0.35569(4) | 0.0069(1) | 1 | 1 |
| Zr4 | Ho4 | 0.39340(3) | 0.03006(4) | 0.0058(1) | 1 | 1 |
| Ni1 | Ni1 | 0.34860(8) | 0.7825(1) | 0.0074(2) | 0.19(6) | 1 |
| Ni2 | Ni2/Si | 0.4575(1) | 0.4723(1) | 0.0072(5) | 0.76(2) | 0.516(9)/0.484(9) |
| P1 | Si1/Ni | 0.0714(2) | 0.3435(2) | 0.0075(7) | 1 | 0.978(9)/0.022(9) |
| P2 | Si2 | 0.2148(2) | 0.6561(2) | 0.0072(5) | 1 | 1 |
Ueq is defined as one-third of the trace of the orthogonalized Uij tensor. The crystallographic data of the prototype Zr2Ni0.48P [oP32–y; Pnma (No. 62)] are also reported for comparison. All atoms are in the 4c Wyckoff position (x, 1/4, z).