DOI: 10.17188/1706789
title: Materials Data on NaLi4(H2N)5 by Materials Project

description: NaLi4(NH2)5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Na–N bond lengths. All Na–H bond lengths are 2.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. All Na–N bond lengths are 2.47 Å. All Na–H bond lengths are 2.51 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–N bond lengths. Both Li–H bond lengths are 2.23 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–N bond lengths. Both Li–H bond lengths are 2.23 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–N bond lengths. Both Li–H bond lengths are 2.23 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.08 Å) and two longer (2.21 Å) Li–N bond lengths. Both Li–H bond lengths are 2.25 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.09 Å. In the seventh Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. All Li–N bond lengths are 2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.31 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to three Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one 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 Li1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.