Materials Data on Li4BH10N3 by Materials Project
Abstract
Li4BN3H10 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201205
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li4BH10N3; B-H-Li-N
- OSTI Identifier:
- 1719691
- DOI:
- https://doi.org/10.17188/1719691
Citation Formats
The Materials Project. Materials Data on Li4BH10N3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719691.
The Materials Project. Materials Data on Li4BH10N3 by Materials Project. United States. doi:https://doi.org/10.17188/1719691
The Materials Project. 2020.
"Materials Data on Li4BH10N3 by Materials Project". United States. doi:https://doi.org/10.17188/1719691. https://www.osti.gov/servlets/purl/1719691. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1719691,
title = {Materials Data on Li4BH10N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4BN3H10 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and four H+0.80+ atoms. Both Li–N bond lengths are 2.12 Å. There are two shorter (2.03 Å) and two longer (2.19 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.11 Å) and two longer (2.18 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted water-like geometry to four Li1+ and two H+0.80+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.},
doi = {10.17188/1719691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}