Materials Data on Li2HN by Materials Project

Abstract

Li2NH crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two equivalent Li1+, four N3-, and two equivalent H1+ atoms. Both Li–Li bond lengths are 2.22 Å. There are two shorter (2.12 Å) and two longer (2.15 Å) Li–N bond lengths. Both Li–H bond lengths are 1.97 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.16 Å) and two longer (2.33 Å) Li–N bond lengths. Both Li–H bond lengths are 2.19 Å. In the third Li1+ site, Li1+ is bonded to two equivalent Li1+ and four N3- atoms to form corner-sharing LiLi2N4 tetrahedra. Both Li–Li bond lengths are 2.29 Å. There are two shorter (1.96 Å) and two longer (2.07 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight Li1+ and six N3- atoms. All Li–Li bond lengths are 2.29 Å. There are four shorter (2.37 Å) and two longer (2.44 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+, three N3-, and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.10–2.14 Å. There are one shorter (2.05 Å) and one longer (2.12 Å) Li–H bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to eight Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to seven Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom.