U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbOF3 by Materials Project
Abstract
NbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.82 Å) and one longer (2.05 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.90–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. 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 1.89–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are six inequivalent F1- sites. In the first F1-more »
- Publication Date:
- Other Number(s):
- mp-753800
- 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:
- 1289143
- DOI:
- https://doi.org/10.17188/1289143
Citation Formats
Materials Data on NbOF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289143.
Materials Data on NbOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1289143
2020.
"Materials Data on NbOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1289143. https://www.osti.gov/servlets/purl/1289143. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1289143,
title = {Materials Data on NbOF3 by Materials Project},
abstractNote = {NbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.82 Å) and one longer (2.05 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.90–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. 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 1.89–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted 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. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1289143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}