Materials Data on Mg5Ga by Materials Project

Abstract

Mg5Ga 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 ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen equivalent MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. Both Mg–Ga bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with nine equivalent MgMg9Ga3 cuboctahedra, corners with nine equivalent GaMg12 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with seventeen MgMg10Ga2 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve equivalent MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.