Materials Data on MgGa5 by Materials Project

Abstract

MgGa5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgGa5 sheet oriented in the (0, 0, 1) direction. Mg is bonded to ten Ga atoms to form a mixture of distorted corner and face-sharing MgGa10 cuboctahedra. There are a spread of Mg–Ga bond distances ranging from 2.95–3.04 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Mg atom. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms.