Materials Data on Mg5Ga by Materials Project

Abstract

Mg5Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg8Ga4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.13 Å. All Mg–Ga bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg10Ga2 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with twelve MgMg10Ga2 cuboctahedra, edges with fifteen MgMg8Ga4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with twelve MgMg10Ga2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Ga bond lengths are 3.13 Å. Ga is bonded in a 12-coordinate geometry to ten Mg atoms.