Materials Data on Mg3Ga by Materials Project

Abstract

Mg3Ga crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first 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 fourteen equivalent MgMg8Ga4 cuboctahedra, edges with fourteen MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Ga bond lengths. 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 two equivalent GaMg10 cuboctahedra, corners with eighteen equivalent MgMg9Ga3 cuboctahedra, edges with four equivalent GaMg10 cuboctahedra, edges with twelve MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg10 cuboctahedra, and faces with fourteen MgMg8Ga4 cuboctahedra. There are two shorter (3.08 Å) and four longer (3.09 Å) Mg–Mg bond lengths. There are two shorter (3.09 Å) and one longer (3.12 Å) Mg–Ga bond lengths. Ga is bonded to ten Mg atoms to form distorted GaMg10 cuboctahedra that share corners with twelve MgMg8Ga4 cuboctahedra, corners with twelve equivalent GaMg10 cuboctahedra, edges with two equivalent GaMg10 cuboctahedra, edges with eight equivalent MgMg9Ga3 cuboctahedra, faces with two equivalent GaMg10 cuboctahedra, and faces with eighteen MgMg8Ga4 cuboctahedra.