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Title: Materials Data on Li2B2H9N by Materials Project

Abstract

Li2B2NH9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and five H+0.78+ atoms. The Li–N bond length is 2.01 Å. There are a spread of Li–H bond distances ranging from 1.96–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H+0.78+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.78+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.78+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H+0.78+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the firstmore » H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.« less

Publication Date:
Other Number(s):
mp-1200773
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; Li2B2H9N; B-H-Li-N
OSTI Identifier:
1746689
DOI:
https://doi.org/10.17188/1746689

Citation Formats

The Materials Project. Materials Data on Li2B2H9N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746689.
The Materials Project. Materials Data on Li2B2H9N by Materials Project. United States. doi:https://doi.org/10.17188/1746689
The Materials Project. 2020. "Materials Data on Li2B2H9N by Materials Project". United States. doi:https://doi.org/10.17188/1746689. https://www.osti.gov/servlets/purl/1746689. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746689,
title = {Materials Data on Li2B2H9N by Materials Project},
author = {The Materials Project},
abstractNote = {Li2B2NH9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and five H+0.78+ atoms. The Li–N bond length is 2.01 Å. There are a spread of Li–H bond distances ranging from 1.96–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H+0.78+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.78+ atoms. The B–N bond length is 1.54 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.78+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H+0.78+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.},
doi = {10.17188/1746689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}