Materials Data on MgSb by Materials Project

Abstract

MgSb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 2.99–3.21 Å. In the second Mg2+ site, Mg2+ is bonded to six Sb2- atoms to form distorted MgSb6 pentagonal pyramids that share corners with four equivalent MgSb7 hexagonal pyramids, corners with four equivalent MgSb6 pentagonal pyramids, edges with three equivalent MgSb7 hexagonal pyramids, edges with two equivalent MgSb6 pentagonal pyramids, and a faceface with one MgSb7 hexagonal pyramid. There are a spread of Mg–Sb bond distances ranging from 3.01–3.18 Å. In the third Mg2+ site, Mg2+ is bonded to seven Sb2- atoms to form distorted MgSb7 hexagonal pyramids that share corners with four equivalent MgSb7 hexagonal pyramids, corners with four equivalent MgSb6 pentagonal pyramids, edges with three equivalent MgSb6 pentagonal pyramids, faces with two equivalent MgSb7 hexagonal pyramids, and a faceface with one MgSb6 pentagonal pyramid. There are a spread of Mg–Sb bond distances ranging from 3.10–3.17 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 7-coordinate geometry to seven Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to seven Mg2+ atoms.