Materials Data on Mg2Sb by Materials Project

Abstract

Mg2Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Mg–Sb bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Sb atoms. There are four shorter (3.27 Å) and two longer (3.32 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to four Sb atoms to form distorted edge-sharing MgSb4 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Mg–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms.