U.S. Department of EnergyOffice of Scientific and Technical Information
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:
- Publication Date:
- Other Number(s):
- mp-760762
- 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; NbOF3; F-Nb-O
- OSTI Identifier:
- 1291697
- DOI:
- https://doi.org/10.17188/1291697
Citation Formats
The Materials Project. Materials Data on NbOF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291697.
The Materials Project. Materials Data on NbOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1291697
The Materials Project. 2020.
"Materials Data on NbOF3 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}