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 MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg10 cuboctahedra, an edgeedge with one GaMg10 cuboctahedra, edges with eleven equivalent MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg6Ga6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.09 Å. There are four shorter (3.06 Å) and two longer (3.08 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with eight equivalent GaMg10 cuboctahedra, corners with twelve MgMg8Ga4 cuboctahedra, an edgeedge with one GaMg10 cuboctahedra, edges with fifteen MgMg6Ga6 cuboctahedra, faces with eight equivalent GaMg10 cuboctahedra, and faces with twelve MgMg8Ga4 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.08 Å) Mg–Mg bond lengths. All Mg–Ga bond lengths are 3.06 Å. Ga is bonded to ten Mg atoms to form distorted GaMg10 cuboctahedra that share corners with four equivalent GaMg10 cuboctahedra, corners with twenty MgMg6Ga6 cuboctahedra, edges with two MgMg6Ga6 cuboctahedra, edges with eight equivalent GaMg10 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra.