Materials Data on LiMg by Materials Project

Abstract

LiMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to four Li and four Mg atoms. There are two shorter (2.84 Å) and two longer (2.95 Å) Li–Li bond lengths. There are two shorter (2.99 Å) and two longer (3.03 Å) Li–Mg bond lengths. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to four Li and four Mg atoms. Both Li–Li bond lengths are 2.84 Å. All Li–Mg bond lengths are 2.94 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to four Li and five Mg atoms. There are a spread of Li–Mg bond distances ranging from 2.97–3.25 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Li atoms. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Li atoms. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Li atoms.