Materials Data on MgGa by Materials Project

Abstract

MgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three 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 edges with four equivalent GaMg8Ga4 cuboctahedra, edges with six equivalent MgMg4Ga8 cuboctahedra, faces with two equivalent MgMg4Ga8 cuboctahedra, and faces with four equivalent GaMg8Ga4 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ga bond distances ranging from 2.93–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ga atoms. There are two shorter (3.04 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.93–3.11 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ga atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ga bond distances ranging from 2.93–3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the second Ga site, Ga is bonded to eight Mg and four equivalent Ga atoms to form distorted GaMg8Ga4 cuboctahedra that share edges with four equivalent MgMg4Ga8 cuboctahedra, edges with six equivalent GaMg8Ga4 cuboctahedra, faces with two equivalent GaMg8Ga4 cuboctahedra, and faces with four equivalent MgMg4Ga8 cuboctahedra.