Materials Data on Mg6CdSn by Materials Project

Abstract

Mg6CdSn 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 Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent SnMg10Cd2 cuboctahedra, corners with ten equivalent MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with ten MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. Both Mg–Cd bond lengths are 3.13 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Sn atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with eight MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Mg–Cd bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Mg–Cd bond lengths are 3.13 Å. Cd is bonded to ten Mg and two equivalent Sn atoms to form CdMg10Sn2 cuboctahedra that share corners with six equivalent CdMg10Sn2 cuboctahedra, corners with twelve MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Cd–Sn bond lengths are 3.31 Å. Sn is bonded to ten Mg and two equivalent Cd atoms to form SnMg10Cd2 cuboctahedra that share corners with six equivalent SnMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra.