Zr3Ni3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Zr–Sb bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.55 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms.
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