U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbOF3 by Materials Project
Abstract
NbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOF3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.92 Å) and one longer (1.97 Å) Nb–O bond length. There are two shorter (1.88 Å) and two longer (2.14 Å) Nb–F bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
- Publication Date:
- Other Number(s):
- mp-753785
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Nb-O; NbOF3; crystal structure
- OSTI Identifier:
- 1289135
- DOI:
- https://doi.org/10.17188/1289135
Citation Formats
Materials Data on NbOF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289135.
Materials Data on NbOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1289135
2020.
"Materials Data on NbOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1289135. https://www.osti.gov/servlets/purl/1289135. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1289135,
title = {Materials Data on NbOF3 by Materials Project},
abstractNote = {NbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOF3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.92 Å) and one longer (1.97 Å) Nb–O bond length. There are two shorter (1.88 Å) and two longer (2.14 Å) Nb–F bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1289135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}