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Title: Materials Data on NaLiB2(H5N)2 by Materials Project

Abstract

NaLiB2(NH5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two NaLiB2(NH5)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Na–N bond length is 2.39 Å. There are a spread of Na–H bond distances ranging from 2.26–2.53 Å. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.08–2.31 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 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 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 two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one B3-, and twomore » H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Li1+, and one B3- 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 Na1+, one Li1+, and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one B3- 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 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the ninth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the tenth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195726
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; NaLiB2(H5N)2; B-H-Li-N-Na
OSTI Identifier:
1683702
DOI:
https://doi.org/10.17188/1683702

Citation Formats

The Materials Project. Materials Data on NaLiB2(H5N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683702.
The Materials Project. Materials Data on NaLiB2(H5N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1683702
The Materials Project. 2020. "Materials Data on NaLiB2(H5N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1683702. https://www.osti.gov/servlets/purl/1683702. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683702,
title = {Materials Data on NaLiB2(H5N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLiB2(NH5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two NaLiB2(NH5)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Na–N bond length is 2.39 Å. There are a spread of Na–H bond distances ranging from 2.26–2.53 Å. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.08–2.31 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 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 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 two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Li1+, and one B3- 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 Na1+, one Li1+, and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one B3- 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 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the ninth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the tenth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.},
doi = {10.17188/1683702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}