DOI: 10.17188/1651685
title: Materials Data on Li15H9N8 by Materials Project

description: Li15N8H9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four N3- and three H1+ atoms. There are a spread of Li–N bond distances ranging from 2.16–2.27 Å. There are a spread of Li–H bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.05–2.15 Å. There are one shorter (2.15 Å) and one longer (2.20 Å) Li–H bond lengths. In the third 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 2.06–2.12 Å. The Li–H bond length is 2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.13–2.22 Å. The Li–H bond length is 2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.23 Å. In the sixth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.09 Å) and one longer (2.20 Å) Li–N bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.16–2.29 Å. There are one shorter (2.01 Å) and one longer (2.20 Å) Li–H bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.04–2.10 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Li–H bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- and one H1+ atom. There are two shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. The Li–H bond length is 2.18 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- and two H1+ atoms. There are two shorter (2.14 Å) and one longer (2.24 Å) Li–N bond lengths. Both Li–H bond lengths are 2.15 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.14–2.18 Å. There are one shorter (2.05 Å) and one longer (2.17 Å) Li–H bond lengths. In the thirteenth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.03–2.14 Å. There are one shorter (1.98 Å) and one longer (2.09 Å) Li–H bond lengths. In the fourteenth 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 1.97–2.07 Å. The Li–H bond length is 2.08 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 11-coordinate geometry to three N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.16–2.26 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Li–H bond lengths. There are eight 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 1.04 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to six Li1+ and one H1+ atom. The N–H bond length is 1.04 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 1.04 Å. In the fifth 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. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to five Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to five Li1+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the eighth 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 nine 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and 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 three Li1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to three Li1+ and one N3- atom.