Materials Data on MgSb by Materials Project

Abstract

MgSb is Hazelwoodite-like structured and 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 distorted hexagonal planar geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 2.96–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.19–3.51 Å. In the third Mg2+ site, Mg2+ is bonded to four Sb2- atoms to form distorted corner-sharing MgSb4 tetrahedra. There are two shorter (3.00 Å) and two longer (3.24 Å) Mg–Sb bond lengths. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to eight Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.