DOI: 10.17188/1653628
title: Materials Data on Mg6SnSb by Materials Project

description: Mg6SnSb 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 to four Mg, two equivalent Sn, and two equivalent Sb atoms to form distorted MgMg4Sn2Sb2 cuboctahedra that share corners with five equivalent SbMg10Sn2 cuboctahedra, corners with six equivalent SnMg10Sb2 cuboctahedra, corners with ten MgMg4Sn2Sb2 cuboctahedra, edges with fifteen MgMg4Sn2Sb2 cuboctahedra, a faceface with one SbMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Sb2 cuboctahedra, and faces with nine MgMg4Sn2Sb2 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Sn bond lengths. There are one shorter (3.19 Å) and one longer (3.20 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Sn, and two equivalent Sb atoms to form distorted MgMg8Sn2Sb2 cuboctahedra that share corners with eighteen MgMg4Sn2Sb2 cuboctahedra, edges with four equivalent SnMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Sn2 cuboctahedra, edges with eleven MgMg4Sn2Sb2 cuboctahedra, faces with two equivalent SnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Sn2 cuboctahedra, and faces with thirteen MgMg4Sn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.27 Å. Both Mg–Sn bond lengths are 3.23 Å. Both Mg–Sb bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with fourteen MgMg8Sn2Sb2 cuboctahedra, edges with four equivalent SnMg10Sb2 cuboctahedra, edges with sixteen MgMg4Sn2Sb2 cuboctahedra, faces with two equivalent SnMg10Sb2 cuboctahedra, faces with six MgMg8Sn2Sb2 cuboctahedra, and faces with six equivalent SbMg10Sn2 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sn bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to six Mg and two equivalent Sb atoms to form distorted MgMg6Sb2 cuboctahedra that share corners with four equivalent SbMg10Sn2 cuboctahedra, corners with sixteen MgMg4Sn2Sb2 cuboctahedra, edges with two equivalent SnMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Sn2 cuboctahedra, edges with fourteen MgMg4Sn2Sb2 cuboctahedra, faces with four equivalent SnMg10Sb2 cuboctahedra, and faces with six MgMg4Sn2Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.21 Å. Sn is bonded to ten Mg and two equivalent Sb atoms to form SnMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Sn2 cuboctahedra, corners with six equivalent SnMg10Sb2 cuboctahedra, corners with twelve equivalent MgMg4Sn2Sb2 cuboctahedra, edges with two equivalent SbMg10Sn2 cuboctahedra, edges with fourteen MgMg8Sn2Sb2 cuboctahedra, faces with two equivalent SnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Sn2 cuboctahedra, and faces with fourteen MgMg4Sn2Sb2 cuboctahedra. Both Sn–Sb bond lengths are 3.26 Å. Sb is bonded to ten Mg and two equivalent Sn atoms to form SbMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Sn2 cuboctahedra, corners with fourteen MgMg4Sn2Sb2 cuboctahedra, edges with two equivalent SnMg10Sb2 cuboctahedra, edges with ten MgMg8Sn2Sb2 cuboctahedra, faces with two equivalent SnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Sn2 cuboctahedra, and faces with twelve MgMg4Sn2Sb2 cuboctahedra.