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Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555305
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; NaNb(OF)2; F-Na-Nb-O
OSTI Identifier:
1268743
DOI:
10.17188/1268743

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaNb(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268743.
Persson, Kristin, & Project, Materials. Materials Data on NaNb(OF)2 by Materials Project. United States. doi:10.17188/1268743.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaNb(OF)2 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {5}
}

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