Materials Data on Li2Mg(HN)2 by Materials Project

Abstract

Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.