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Title: Materials Data on NbOF3 by Materials Project

Abstract

NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.29 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-760762
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; NbOF3; F-Nb-O
OSTI Identifier:
1291697
DOI:
10.17188/1291697

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbOF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291697.
Persson, Kristin, & Project, Materials. Materials Data on NbOF3 by Materials Project. United States. doi:10.17188/1291697.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbOF3 by Materials Project". United States. doi:10.17188/1291697. https://www.osti.gov/servlets/purl/1291697. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291697,
title = {Materials Data on NbOF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.29 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1291697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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