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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1286524
- Report Number(s):
- mp-707956
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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