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 nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg7Cd5 cuboctahedra, edges with eleven MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Mg–Cd bond lengths. 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 CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with nine MgMg8Cd4 cuboctahedra, edges with nine equivalent CdMg7Cd5 cuboctahedra, faces with six equivalent CdMg7Cd5 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and two longer (3.12 Å) Mg–Cd bond lengths. Cd is bonded to seven Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with two equivalent CdMg7Cd5 cuboctahedra, edges with sixteen MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.18–3.21 Å.