Materials Data on MgCd by Materials Project

Abstract

MgCd crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with eight equivalent CdMg7Cd5 cuboctahedra, edges with ten MgMg5Cd7 cuboctahedra, faces with eight MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.24 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg5Cd7 cuboctahedra, faces with eight equivalent MgMg5Cd7 cuboctahedra, and faces with twelve CdMg8Cd4 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.21 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four equivalent Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve equivalent MgMg5Cd7 cuboctahedra, edges with four equivalent MgMg4Cd8 cuboctahedra, edges with fourteen CdMg8Cd4 cuboctahedra, faces with eight equivalent CdMg7Cd5 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve equivalent CdMg7Cd5 cuboctahedra, edges with eight equivalent MgMg5Cd7 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg5Cd7 cuboctahedra. There are two shorter (3.09 Å) and one longer (3.22 Å) Cd–Cd bond lengths.