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

Abstract

NbSe2Br2 crystallizes in the triclinic P-1 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 Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-541667
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; Nb(SeBr)2; Br-Nb-Se
OSTI Identifier:
1265209
DOI:
https://doi.org/10.17188/1265209

Citation Formats

The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265209.
The Materials Project. Materials Data on Nb(SeBr)2 by Materials Project. United States. doi:https://doi.org/10.17188/1265209
The Materials Project. 2020. "Materials Data on Nb(SeBr)2 by Materials Project". United States. doi:https://doi.org/10.17188/1265209. https://www.osti.gov/servlets/purl/1265209. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1265209,
title = {Materials Data on Nb(SeBr)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbSe2Br2 crystallizes in the triclinic P-1 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 Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1265209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}