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Title: Materials Data on NbBr3O by Materials Project

Abstract

NbOBr3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOBr3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.47 Å) and two longer (2.74 Å) Nb–Br bond lengths. O2- is bonded in a linear 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 single-bond geometry to one Nb5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-606393
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; NbBr3O; Br-Nb-O
OSTI Identifier:
1277505
DOI:
https://doi.org/10.17188/1277505

Citation Formats

The Materials Project. Materials Data on NbBr3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277505.
The Materials Project. Materials Data on NbBr3O by Materials Project. United States. doi:https://doi.org/10.17188/1277505
The Materials Project. 2020. "Materials Data on NbBr3O by Materials Project". United States. doi:https://doi.org/10.17188/1277505. https://www.osti.gov/servlets/purl/1277505. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1277505,
title = {Materials Data on NbBr3O by Materials Project},
author = {The Materials Project},
abstractNote = {NbOBr3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOBr3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.47 Å) and two longer (2.74 Å) Nb–Br bond lengths. O2- is bonded in a linear 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 single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1277505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}