Materials Data on Mg2Cd by Materials Project

Abstract

Mg2Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen equivalent MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg9Cd3 cuboctahedra, edges with eighteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve equivalent MgMg8Cd4 cuboctahedra. All Mg–Cd bond lengths are 3.12 Å. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve equivalent CdMg9Cd3 cuboctahedra, edges with six equivalent CdMg9Cd3 cuboctahedra, edges with twelve equivalent MgMg8Cd4 cuboctahedra, faces with four equivalent CdMg9Cd3 cuboctahedra, and faces with sixteen MgMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.