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Title: Materials Data on NbBr5 by Materials Project

Abstract

NbBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbBr5 clusters. Nb5+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.45–2.74 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-28601
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; NbBr5; Br-Nb
OSTI Identifier:
1202697
DOI:
https://doi.org/10.17188/1202697

Citation Formats

The Materials Project. Materials Data on NbBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202697.
The Materials Project. Materials Data on NbBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1202697
The Materials Project. 2020. "Materials Data on NbBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1202697. https://www.osti.gov/servlets/purl/1202697. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1202697,
title = {Materials Data on NbBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {NbBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbBr5 clusters. Nb5+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.45–2.74 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1202697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}