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 six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with nine MgMg5Cd7 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg7Cd5 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.11 Å. In the second Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with eight CdMg7Cd5 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.18 Å. In the third Mg site, Mg is bonded to five Mg and seven Cd atoms to form distorted MgMg5Cd7 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven CdMg7Cd5 cuboctahedra, faces with nine MgMg6Cd6 cuboctahedra, and faces with eleven CdMg7Cd5 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to seven Mg and five Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight MgMg6Cd6 cuboctahedra, edges with ten CdMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.24 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 MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with nine MgMg6Cd6 cuboctahedra, edges with nine CdMg7Cd5 cuboctahedra, faces with eight CdMg7Cd5 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.24 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 MgMg5Cd7 cuboctahedra, corners with twelve CdMg7Cd5 cuboctahedra, edges with seven CdMg7Cd5 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with nine CdMg7Cd5 cuboctahedra, and faces with eleven MgMg6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.