U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaNb(OF)2 by Materials Project
Abstract
NaNbO2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–F bond distances ranging from 2.29–2.82 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-555305
- 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; NaNb(OF)2; F-Na-Nb-O
- OSTI Identifier:
- 1268743
- DOI:
- https://doi.org/10.17188/1268743
Citation Formats
The Materials Project. Materials Data on NaNb(OF)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268743.
The Materials Project. Materials Data on NaNb(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268743
The Materials Project. 2020.
"Materials Data on NaNb(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1268743. https://www.osti.gov/servlets/purl/1268743. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1268743,
title = {Materials Data on NaNb(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNbO2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–F bond distances ranging from 2.29–2.82 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom.},
doi = {10.17188/1268743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 09 00:00:00 EDT 2020},
month = {Sat May 09 00:00:00 EDT 2020}
}