Materials Data on Mg5Cd by Materials Project

Abstract

Mg5Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. Both Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg10Cd2 cuboctahedra, faces with five equivalent CdMg10Cd2 cuboctahedra, and faces with fifteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. There are two shorter (3.15 Å) and one longer (3.16 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. Both Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with three equivalent CdMg10Cd2 cuboctahedra, and faces with seventeen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Cd bond lengths are 3.17 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.