Materials Data on Mg2Ga by Materials Project

Abstract

Mg2Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg4Ga2 cuboctahedra, edges with fifteen MgMg6Ga6 cuboctahedra, and faces with six equivalent MgMg6Ga6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.23 Å. There are two shorter (2.96 Å) and four longer (3.06 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to four equivalent Mg and two equivalent Ga atoms to form a mixture of distorted corner and edge-sharing MgMg4Ga2 cuboctahedra. Both Mg–Ga bond lengths are 2.96 Å. Ga is bonded in a 12-coordinate geometry to eight Mg atoms.