DOI: 10.17188/1655268
title: Materials Data on Mg6MnSb by Materials Project

description: Mg6MnSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with four equivalent MnMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent MnMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.15 Å. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Mn bond lengths. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with four equivalent MnMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent MnMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Mn bond lengths. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent MnMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Mn2 cuboctahedra, edges with ten MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.20 Å. Both Mg–Mn bond lengths are 3.12 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form MgMg10Mn2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent MnMg10Sb2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with six equivalent SbMg10Mn2 cuboctahedra, and faces with twelve MgMg8Mn2Sb2 cuboctahedra. There are one shorter (3.05 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent SbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, faces with six equivalent MnMg10Sb2 cuboctahedra, and faces with twelve MgMg8Mn2Sb2 cuboctahedra. The Mg–Mg bond length is 3.15 Å. Both Mg–Sb bond lengths are 3.15 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent MnMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Mn2 cuboctahedra, edges with ten MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.20 Å. Both Mg–Mn bond lengths are 3.12 Å. Both Mg–Sb bond lengths are 3.17 Å. Mn is bonded to ten Mg and two equivalent Sb atoms to form MnMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Mn2 cuboctahedra, corners with six equivalent MnMg10Sb2 cuboctahedra, corners with eight MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent SbMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. Both Mn–Sb bond lengths are 3.10 Å. Sb is bonded to ten Mg and two equivalent Mn atoms to form SbMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Mn2 cuboctahedra, corners with eight MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent MnMg10Sb2 cuboctahedra, edges with sixteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra.