DOI: 10.17188/1672065
title: Materials Data on Mg6TiSn by Materials Project

description: Mg6TiSn 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 Ti, and two equivalent Sn atoms to form distorted MgMg8Ti2Sn2 cuboctahedra that share corners with four equivalent SnMg10Ti2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent SnMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Sn2 cuboctahedra, edges with twelve MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.25 Å. Both Mg–Ti bond lengths are 3.10 Å. There are one shorter (3.07 Å) and one longer (3.24 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Ti2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent SnMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Sn2 cuboctahedra, and faces with twelve MgMg8Ti2Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. Both Mg–Sn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Sn atoms to form distorted MgMg8Ti2Sn2 cuboctahedra that share corners with four equivalent TiMg10Sn2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent TiMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Ti2 cuboctahedra, edges with twelve MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are one shorter (3.14 Å) and one longer (3.17 Å) Mg–Ti bond lengths. Both Mg–Sn bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiMg10Sn2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent TiMg10Sn2 cuboctahedra, edges with sixteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Ti2 cuboctahedra, and faces with twelve MgMg8Ti2Sn2 cuboctahedra. Both Mg–Ti bond lengths are 3.20 Å. Ti is bonded to ten Mg and two equivalent Sn atoms to form TiMg10Sn2 cuboctahedra that share corners with six equivalent TiMg10Sn2 cuboctahedra, corners with twelve MgMg8Ti2Sn2 cuboctahedra, edges with four equivalent SnMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra. Both Ti–Sn bond lengths are 3.03 Å. Sn is bonded to ten Mg and two equivalent Ti atoms to form SnMg10Ti2 cuboctahedra that share corners with six equivalent SnMg10Ti2 cuboctahedra, corners with twelve MgMg8Ti2Sn2 cuboctahedra, edges with four equivalent TiMg10Sn2 cuboctahedra, edges with fourteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra.