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Title: Materials Data on NbBr2O by Materials Project

Abstract

NbOBr2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOBr2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.13 Å) Nb–O bond length. There are two shorter (2.61 Å) and two longer (2.70 Å) Nb–Br bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-550070
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; NbBr2O; Br-Nb-O
OSTI Identifier:
1267402
DOI:
https://doi.org/10.17188/1267402

Citation Formats

The Materials Project. Materials Data on NbBr2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267402.
The Materials Project. Materials Data on NbBr2O by Materials Project. United States. doi:https://doi.org/10.17188/1267402
The Materials Project. 2020. "Materials Data on NbBr2O by Materials Project". United States. doi:https://doi.org/10.17188/1267402. https://www.osti.gov/servlets/purl/1267402. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267402,
title = {Materials Data on NbBr2O by Materials Project},
author = {The Materials Project},
abstractNote = {NbOBr2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOBr2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.13 Å) Nb–O bond length. There are two shorter (2.61 Å) and two longer (2.70 Å) Nb–Br bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.},
doi = {10.17188/1267402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}