Materials Data on Hf3NiSb7 by Materials Project

Abstract

Hf3NiSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.98–3.16 Å. In the second Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.40 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.15 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 2.58–2.74 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Hf4+ and two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Hf4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Hf4+ and one Ni2+ atom.