Materials Data on MgCd2 by Materials Project

Abstract

MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Cd atoms to form distorted MgMg3Cd9 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with four equivalent MgMg3Cd9 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.10–3.19 Å. There are two 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 six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with five equivalent MgMg3Cd9 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with eight equivalent MgMg3Cd9 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.19 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with nine equivalent MgMg3Cd9 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.11–3.21 Å.