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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KLi7(H2N)8 by Materials Project

KLi7(NH2)8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted linear geometry to two equivalent H1+ atoms. Both K–H bond lengths are 2.29 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Li–N bond lengths. There are two shorter (2.29 Å) and two longer (2.30 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.11 Å) and two longer (2.21 Å) Li–N bond lengths. There are two shorter (2.16 Å) and two longer (2.26 Å) Li–H bond lengths. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.20 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.16 Å) and two longer (2.27 Å) Li–N bond lengths. Both Li–H bond lengths are 2.27 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 2.01–2.09 Å. The Li–H bond length is 1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to four 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 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 four 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 two Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight 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 distorted single-bond geometry to one K1+, two 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 one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Li(H2N)3 by Materials Project

K2Li(NH2)3 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four N3- and six H1+ atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.75–3.01 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six N3- and twelve H1+ atoms. There are four shorter (3.04 Å) and two longer (3.27 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All K–N bond lengths are 2.86 Å. All K–H bond lengths are 3.01 Å. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three K1+, one Li1+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom.

36 MATERIALS SCIENCE↗