Materials Data on Mg2Ga by Materials Project

Abstract

Mg2Ga crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.15 Å. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Ga atoms to form MgMg6Ga6 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, edges with eighteen MgMg8Ga4 cuboctahedra, and faces with twelve equivalent MgMg8Ga4 cuboctahedra. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to nine Mg atoms.