Materials Data on Li7H5N4 by Materials Project

Abstract

Li7N4H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.07–2.15 Å. The Li–H bond length is 2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.07–2.13 Å. The Li–H bond length is 2.13 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.29 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.19–2.27 Å. There are one shorter (2.10 Å) and one longer (2.19 Å) Li–H bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are one shorter (2.12 Å) and two longer (2.13 Å) Li–N bond lengths. The Li–H bond length is 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 1.98–2.10 Å. The Li–H bond length is 2.15 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.00–2.14 Å. The Li–H bond length is 2.04 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted single-bond geometry to seven Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. There are five 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 one Li1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.