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Title: Materials Data on NbO2F by Materials Project

Abstract

NbO2F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (1.99 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (2.00 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.

Publication Date:
Other Number(s):
mp-39025
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; NbO2F; F-Nb-O
OSTI Identifier:
1207602
DOI:
https://doi.org/10.17188/1207602

Citation Formats

The Materials Project. Materials Data on NbO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207602.
The Materials Project. Materials Data on NbO2F by Materials Project. United States. doi:https://doi.org/10.17188/1207602
The Materials Project. 2020. "Materials Data on NbO2F by Materials Project". United States. doi:https://doi.org/10.17188/1207602. https://www.osti.gov/servlets/purl/1207602. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1207602,
title = {Materials Data on NbO2F by Materials Project},
author = {The Materials Project},
abstractNote = {NbO2F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (1.99 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (2.00 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.},
doi = {10.17188/1207602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}