Materials Data on Mg5Ga by Materials Project

Abstract

Mg5Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ga3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ga bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgMg9Ga3 cuboctahedra, and faces with nineteen MgMg9Ga3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.19 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 MgMg9Ga3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.