Materials Data on MgGa5 by Materials Project

Abstract

MgGa5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form distorted MgGa6 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with six equivalent MgGa6 cuboctahedra, and faces with two equivalent GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.95 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa6 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa6 cuboctahedra, and faces with thirteen GaGa12 cuboctahedra. There are three shorter (2.95 Å) and six longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaGa12 cuboctahedra, and faces with twenty GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.