Materials Data on MgGa by Materials Project

Abstract

MgGa crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with six equivalent GaMg3Ga3 cuboctahedra, corners with twelve MgMg9Ga3 cuboctahedra, edges with twelve MgMg3Ga3 cuboctahedra, a faceface with one MgMg6Ga6 cuboctahedra, and a faceface with one GaMg3Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Ga bond lengths are 3.00 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 twelve MgMg3Ga3 cuboctahedra, corners with eighteen GaMg6 cuboctahedra, edges with six equivalent GaMg3Ga3 cuboctahedra, edges with twelve MgMg3Ga3 cuboctahedra, faces with two GaMg6 cuboctahedra, and faces with six equivalent MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Ga bond lengths are 3.02 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg3Ga3 cuboctahedra, corners with twelve GaMg6 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg6 cuboctahedra, faces with seven MgMg3Ga3 cuboctahedra, and faces with seven GaMg3Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (3.03 Å) and three longer (3.10 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Mg atoms to form distorted GaMg6 cuboctahedra that share corners with six equivalent GaMg3Ga9 cuboctahedra, corners with twelve MgMg9Ga3 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with six equivalent GaMg6 cuboctahedra, a faceface with one MgMg9Ga3 cuboctahedra, and a faceface with one GaMg3Ga9 cuboctahedra. In the second Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with six equivalent GaMg3Ga9 cuboctahedra, corners with eighteen MgMg3Ga3 cuboctahedra, edges with six equivalent MgMg9Ga3 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, and faces with two MgMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.02 Å. In the third Ga site, Ga is bonded to three equivalent Mg and nine Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgMg9Ga3 cuboctahedra, corners with eighteen GaMg6 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, faces with seven MgMg9Ga3 cuboctahedra, and faces with seven GaMg6 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.