Materials Data on MgGa2 by Materials Project

Abstract

MgGa2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve equivalent GaMg3Ga9 cuboctahedra, faces with six equivalent MgMg6Ga6 cuboctahedra, and faces with fourteen equivalent GaMg3Ga9 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. All Mg–Ga bond lengths are 3.04 Å. Ga is bonded to three equivalent Mg and nine equivalent Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve equivalent GaMg3Ga9 cuboctahedra, faces with seven equivalent MgMg6Ga6 cuboctahedra, and faces with thirteen equivalent GaMg3Ga9 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.04 Å) Ga–Ga bond lengths.