Materials Data on MgCd2 by Materials Project

Abstract

MgCd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Cd atoms to form distorted MgCd10 cuboctahedra that share corners with four equivalent MgCd10 cuboctahedra, corners with fourteen CdMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with ten equivalent MgCd10 cuboctahedra, faces with four equivalent MgCd10 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.17 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.27 Å. In the second Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.10–3.27 Å. In the third Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. The Cd–Cd bond length is 3.20 Å. In the fourth Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.27 Å) Cd–Cd bond lengths.