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. 2021 Oct 15;60(21):16397–16408. doi: 10.1021/acs.inorgchem.1c02211

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 Uiso2] 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
a

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).