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Title: Materials Data on CsLi2(H2N)3 by Materials Project

Abstract

CsLi2N3H4H2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen molecules and two CsLi2N3H4 ribbons oriented in the (0, 0, 1) direction. In each CsLi2N3H4 ribbon, Cs1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cs–N bond lengths are 2.98 Å. Both Cs–H bond lengths are 2.97 Å. Li1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (1.99 Å) and two longer (2.17 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.33 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Li1+, and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one H1+ atom.

Publication Date:
Other Number(s):
mp-643288
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; CsLi2(H2N)3; Cs-H-Li-N
OSTI Identifier:
1280289
DOI:
10.17188/1280289

Citation Formats

The Materials Project. Materials Data on CsLi2(H2N)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280289.
The Materials Project. Materials Data on CsLi2(H2N)3 by Materials Project. United States. doi:10.17188/1280289.
The Materials Project. 2020. "Materials Data on CsLi2(H2N)3 by Materials Project". United States. doi:10.17188/1280289. https://www.osti.gov/servlets/purl/1280289. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280289,
title = {Materials Data on CsLi2(H2N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLi2N3H4H2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four hydrogen molecules and two CsLi2N3H4 ribbons oriented in the (0, 0, 1) direction. In each CsLi2N3H4 ribbon, Cs1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cs–N bond lengths are 2.98 Å. Both Cs–H bond lengths are 2.97 Å. Li1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (1.99 Å) and two longer (2.17 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent N3- atoms. Both N–N bond lengths are 1.33 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Li1+, and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one H1+ atom.},
doi = {10.17188/1280289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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