Materials Data on Zr3NiSb7 by Materials Project

Abstract

Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.42 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.18 Å. In the third Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.16 Å. Ni2+ is bonded to six Sb2- atoms to form distorted edge-sharing NiSb6 octahedra. There are a spread of Ni–Sb bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Zr4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Zr4+ and two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Zr4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Zr4+ and one Ni2+ atom.