Materials Data on Mg2Cd by Materials Project

Abstract

Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with five equivalent CdMg9Cd3 cuboctahedra, edges with thirteen MgMg7Cd5 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.12–3.16 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine equivalent CdMg9Cd3 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Cd bond lengths. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with four equivalent CdMg9Cd3 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.