Materials Data on Mg3Ga by Materials Project

Abstract

Mg3Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Ga3 cuboctahedra. All Mg–Ga bond lengths are 3.00 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.