Materials Data on MgGa2 by Materials Project

Abstract

MgGa2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgGa2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Ga atoms to form distorted MgGa3 cuboctahedra that share corners with six equivalent MgGa3 cuboctahedra, corners with six equivalent GaGa12 cuboctahedra, and a faceface with one GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.97 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, and a faceface with one GaGa12 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa3 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa3 cuboctahedra, and faces with thirteen GaMg3Ga3 cuboctahedra. There are three shorter (3.06 Å) and six longer (3.07 Å) Ga–Ga bond lengths.