Materials Data on MgSb2 by Materials Project

Abstract

MgSb2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 2.91–3.50 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 3.12–3.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 3-coordinate geometry to three Mg2+ atoms. In the second Sb1- site, Sb1- is bonded in a 1-coordinate geometry to five Mg2+ and three Sb1- atoms. There are one shorter (2.98 Å) and two longer (3.09 Å) Sb–Sb bond lengths. In the third Sb1- site, Sb1- is bonded in a 1-coordinate geometry to four Mg2+ and two equivalent Sb1- atoms. In the fourth Sb1- site, Sb1- is bonded in a 4-coordinate geometry to four Mg2+ and one Sb1- atom.