Materials Data on MgSb by Materials Project

Abstract

MgSb crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight Sb2- atoms to form distorted MgSb8 hexagonal bipyramids that share corners with two equivalent MgSb8 hexagonal bipyramids, corners with four equivalent MgSb4 trigonal pyramids, edges with six equivalent MgSb8 hexagonal bipyramids, and edges with eight equivalent MgSb4 trigonal pyramids. There are a spread of Mg–Sb bond distances ranging from 2.91–3.32 Å. In the second Mg2+ site, Mg2+ is bonded to four Sb2- atoms to form distorted MgSb4 trigonal pyramids that share corners with two equivalent MgSb8 hexagonal bipyramids, corners with eight equivalent MgSb4 trigonal pyramids, and edges with four equivalent MgSb8 hexagonal bipyramids. There are a spread of Mg–Sb bond distances ranging from 2.98–3.08 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five Mg2+ and three equivalent Sb2- atoms. There are one shorter (3.01 Å) and two longer (3.35 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded to six Mg2+ atoms to form distorted corner-sharing SbMg6 pentagonal pyramids.