Materials Data on MgGa2 by Materials Project

Abstract

MgGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with nine equivalent MgMg3Ga9 cuboctahedra, corners with nine equivalent GaMg6Ga6 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve equivalent GaMg4Ga8 cuboctahedra, faces with five equivalent MgMg3Ga9 cuboctahedra, and faces with fifteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. There are six shorter (3.00 Å) and three longer (3.03 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen equivalent GaMg4Ga8 cuboctahedra, edges with eight equivalent MgMg3Ga9 cuboctahedra, edges with ten GaMg4Ga8 cuboctahedra, faces with eight equivalent MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.00 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to six equivalent Mg and six equivalent Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with eighteen equivalent MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with six equivalent MgMg3Ga9 cuboctahedra, and faces with fourteen GaMg4Ga8 cuboctahedra.