Materials Data on MgSb by Materials Project

Abstract

MgSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are four shorter (3.21 Å) and two longer (3.43 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded in a distorted body-centered cubic geometry to eight Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.09–3.33 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to eight Mg2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.22 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.