Materials Data on MgCd by Materials Project

Abstract

MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.11–3.21 Å. In the second Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with six MgMg5Cd7 cuboctahedra, edges with twelve CdMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with five MgMg5Cd7 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.13 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg5Cd7 cuboctahedra, faces with ten MgMg5Cd7 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.20 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with twelve MgMg5Cd7 cuboctahedra, faces with nine MgMg5Cd7 cuboctahedra, and faces with eleven CdMg5Cd7 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg5Cd7 cuboctahedra, edges with eleven MgMg5Cd7 cuboctahedra, faces with nine CdMg5Cd7 cuboctahedra, and faces with eleven MgMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.