Materials Data on MgCd3 by Materials Project

Abstract

MgCd3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with fourteen equivalent MgMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.20 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent MgMg2Cd10 cuboctahedra, corners with fourteen equivalent CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.16–3.23 Å. 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 eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are four shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.