Materials Data on Mg5Cd by Materials Project

Abstract

Mg5Cd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.23 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg6Cd6 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, a faceface with one CdMg6Cd6 cuboctahedra, and faces with nineteen MgMg9Cd3 cuboctahedra. There are six shorter (3.15 Å) and three longer (3.23 Å) Mg–Mg bond lengths. Cd is bonded to six equivalent Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.