Materials Data on Zr5NiSb9 by Materials Project

Abstract

Zr5NiSb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 3.05–3.12 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.22 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent Sb+2.33- atoms. All Ni–Sb bond lengths are 2.54 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four Zr+3.80+, one Ni2+, and three equivalent Sb+2.33- atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms.