Materials Data on Mg2Ga by Materials Project

Abstract

Mg2Ga crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing MgMg2Ga4 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. All Mg–Ga bond lengths are 3.02 Å. 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 twelve equivalent MgMg2Ga4 cuboctahedra, edges with eighteen MgMg2Ga4 cuboctahedra, and faces with two equivalent MgMg6Ga6 cuboctahedra. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to nine Mg atoms.