Materials Data on MgGa by Materials Project

Abstract

MgGa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Ga atoms to form distorted MgMg4Ga8 cuboctahedra that share corners with six equivalent MgMg4Ga8 cuboctahedra, edges with fourteen MgMg4Ga8 cuboctahedra, and faces with eight equivalent MgMg5Ga7 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.93–3.08 Å. In the second Mg site, Mg is bonded to five Mg and seven Ga atoms to form distorted MgMg5Ga7 cuboctahedra that share corners with twelve equivalent MgMg5Ga7 cuboctahedra, edges with ten MgMg4Ga8 cuboctahedra, and faces with eight MgMg4Ga8 cuboctahedra. There are one shorter (3.03 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.92–3.09 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg atoms.