Materials Data on MgGa by Materials Project

Abstract

MgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and eight Ga atoms to form a mixture of distorted edge, corner, and face-sharing MgMg2Ga8 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ga bond distances ranging from 2.91–3.06 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Ga atoms to form a mixture of distorted edge, corner, and face-sharing MgMg2Ga8 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ga bond distances ranging from 2.88–3.06 Å. In the third Mg site, Mg is bonded to six Mg and six Ga atoms to form a mixture of distorted edge, corner, and face-sharing MgMg6Ga6 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (2.98 Å) and four longer (3.06 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg and four Ga atoms. There are two shorter (2.96 Å) and two longer (3.10 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Mg and two equivalent Ga atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg atoms.