Materials Data on MgCd3 by Materials Project

Abstract

MgCd3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Cd atoms to form distorted MgCd6 cuboctahedra that share corners with twenty-four CdCd12 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve equivalent CdMg3Cd9 cuboctahedra, and faces with two equivalent CdCd12 cuboctahedra. All Mg–Cd bond lengths are 3.04 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgCd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgCd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgCd6 cuboctahedra, corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgCd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.27 Å.