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Title: Materials Data on LiB2H11N2 by Materials Project

Abstract

LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There ismore » one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-1196441
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiB2H11N2; B-H-Li-N
OSTI Identifier:
1744999
DOI:
https://doi.org/10.17188/1744999

Citation Formats

The Materials Project. Materials Data on LiB2H11N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744999.
The Materials Project. Materials Data on LiB2H11N2 by Materials Project. United States. doi:https://doi.org/10.17188/1744999
The Materials Project. 2020. "Materials Data on LiB2H11N2 by Materials Project". United States. doi:https://doi.org/10.17188/1744999. https://www.osti.gov/servlets/purl/1744999. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744999,
title = {Materials Data on LiB2H11N2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1744999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}