Materials Data on Li2Mg by Materials Project

Abstract

MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Mg atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Li–Li bond lengths. There are two shorter (3.00 Å) and two longer (3.05 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six Li and three equivalent Mg atoms. Both Li–Li bond lengths are 2.99 Å. There are two shorter (3.04 Å) and one longer (3.21 Å) Li–Mg bond lengths. Mg is bonded to seven Li and five equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing MgLi7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å.