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Title: Materials Data on Li2H2BrN by Materials Project

Abstract

Li2Br(NH2) crystallizes in the orthorhombic Pnma 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 H1+ and two Br1- atoms. Both Li–H bond lengths are 2.10 Å. There are one shorter (2.61 Å) and one longer (3.06 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two Br1- atoms. Both Li–H bond lengths are 1.96 Å. There are one shorter (2.60 Å) and one longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N3-, two H1+, and one Br1- atom. There are one shorter (2.12 Å) and one longer (2.16 Å) Li–N bond lengths. There is one shorter (1.81 Å) and one longer (2.03 Å) Li–H bond length. The Li–Br bond length is 2.72 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one N3- atom. The N–N bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a T-shaped geometry tomore » one Li1+ and two Br1- atoms. There is one shorter (1.91 Å) and one longer (1.99 Å) H–Br bond length. In the second H1+ site, H1+ is bonded in a T-shaped geometry to three Li1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent H1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-703306
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; Li2H2BrN; Br-H-Li-N
OSTI Identifier:
1285610
DOI:
https://doi.org/10.17188/1285610

Citation Formats

The Materials Project. Materials Data on Li2H2BrN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285610.
The Materials Project. Materials Data on Li2H2BrN by Materials Project. United States. doi:https://doi.org/10.17188/1285610
The Materials Project. 2020. "Materials Data on Li2H2BrN by Materials Project". United States. doi:https://doi.org/10.17188/1285610. https://www.osti.gov/servlets/purl/1285610. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285610,
title = {Materials Data on Li2H2BrN by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Br(NH2) crystallizes in the orthorhombic Pnma 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 H1+ and two Br1- atoms. Both Li–H bond lengths are 2.10 Å. There are one shorter (2.61 Å) and one longer (3.06 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two Br1- atoms. Both Li–H bond lengths are 1.96 Å. There are one shorter (2.60 Å) and one longer (2.84 Å) Li–Br bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N3-, two H1+, and one Br1- atom. There are one shorter (2.12 Å) and one longer (2.16 Å) Li–N bond lengths. There is one shorter (1.81 Å) and one longer (2.03 Å) Li–H bond length. The Li–Br bond length is 2.72 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one N3- atom. The N–N bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a T-shaped geometry to one Li1+ and two Br1- atoms. There is one shorter (1.91 Å) and one longer (1.99 Å) H–Br bond length. In the second H1+ site, H1+ is bonded in a T-shaped geometry to three Li1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent H1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent H1+ atoms.},
doi = {10.17188/1285610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}