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Title: Materials Data on Nb(SeBr)2 by Materials Project

Abstract

NbSe2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (2.78 Å) and two longer (2.81 Å) Nb–Br bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Publication Date:
Other Number(s):
mp-569623
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; Nb(SeBr)2; Br-Nb-Se
OSTI Identifier:
1275185
DOI:
10.17188/1275185

Citation Formats

The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275185.
The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project. United States. doi:10.17188/1275185.
The Materials Project. 2020. "Materials Data on Nb(SeBr)2 by Materials Project". United States. doi:10.17188/1275185. https://www.osti.gov/servlets/purl/1275185. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1275185,
title = {Materials Data on Nb(SeBr)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbSe2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (2.78 Å) and two longer (2.81 Å) Nb–Br bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1275185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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