DOI: 10.17188/1672011
title: Materials Data on Mg6MnSn by Materials Project

description: Mg6MnSn is beta Cu3Ti-derived structured and 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 eight Mg, two equivalent Mn, and two equivalent Sn atoms to form distorted MgMg8Mn2Sn2 cuboctahedra that share corners with four equivalent MnMg10Sn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent MnMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Mn2 cuboctahedra, edges with twelve MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. There are one shorter (3.11 Å) and one longer (3.18 Å) Mg–Mn bond lengths. Both Mg–Sn bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Sn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent MnMg10Sn2 cuboctahedra, edges with sixteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Mn2 cuboctahedra, and faces with twelve MgMg8Mn2Sn2 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sn atoms to form distorted MgMg8Mn2Sn2 cuboctahedra that share corners with four equivalent SnMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent SnMg10Mn2 cuboctahedra, edges with four equivalent MnMg10Sn2 cuboctahedra, edges with twelve MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.24 Å. Both Mg–Mn bond lengths are 3.06 Å. There are one shorter (3.05 Å) and one longer (3.24 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent SnMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, faces with six equivalent MnMg10Sn2 cuboctahedra, and faces with twelve MgMg8Mn2Sn2 cuboctahedra. Both Mg–Sn bond lengths are 3.17 Å. Mn is bonded to ten Mg and two equivalent Sn atoms to form MnMg10Sn2 cuboctahedra that share corners with six equivalent MnMg10Sn2 cuboctahedra, corners with twelve MgMg8Mn2Sn2 cuboctahedra, edges with four equivalent SnMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra. Both Mn–Sn bond lengths are 3.04 Å. Sn is bonded to ten Mg and two equivalent Mn atoms to form SnMg10Mn2 cuboctahedra that share corners with six equivalent SnMg10Mn2 cuboctahedra, corners with twelve MgMg8Mn2Sn2 cuboctahedra, edges with four equivalent MnMg10Sn2 cuboctahedra, edges with fourteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra.