Materials Data on MgCd2 by Materials Project

Abstract

MgCd2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with sixteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with nine CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with fourteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with seven CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to three Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.30 Å. In the second Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with eight MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with two equivalent MgCd8 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the third Cd site, Cd is bonded to four Mg and six Cd atoms to form distorted CdMg4Cd6 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty-two CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg3Cd9 cuboctahedra, faces with two MgCd8 cuboctahedra, and faces with eleven CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.14 Å. In the fourth Cd site, Cd is bonded to four Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with eight CdMg4Cd6 cuboctahedra, corners with twelve MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with fourteen CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å.