Materials Data on MgSb2 by Materials Project

Abstract

MgSb2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.17–3.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.27–3.44 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb1- site, Sb1- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.33 Å. In the third Sb1- site, Sb1- is bonded to six Mg2+ and six Sb1- atoms to form a mixture of distorted face and corner-sharing SbMg6Sb6 cuboctahedra. Both Sb–Sb bond lengths are 3.30 Å. In the fourth Sb1- site, Sb1- is bonded in a 12-coordinate geometry to four Mg2+ atoms.