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Title: Materials Data on Nb3O2F5 by Materials Project

Abstract

Nb3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing NbO2F4 octahedra. Both Nb–O bond lengths are 2.03 Å. There are a spread of Nb–F bond distances ranging from 2.14–2.29 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.04 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–F bond distances ranging from 2.09–2.27 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Nb3+more » atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.« less

Publication Date:
Other Number(s):
mp-760226
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; Nb3O2F5; F-Nb-O
OSTI Identifier:
1291595
DOI:
10.17188/1291595

Citation Formats

The Materials Project. Materials Data on Nb3O2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291595.
The Materials Project. Materials Data on Nb3O2F5 by Materials Project. United States. doi:10.17188/1291595.
The Materials Project. 2020. "Materials Data on Nb3O2F5 by Materials Project". United States. doi:10.17188/1291595. https://www.osti.gov/servlets/purl/1291595. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291595,
title = {Materials Data on Nb3O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing NbO2F4 octahedra. Both Nb–O bond lengths are 2.03 Å. There are a spread of Nb–F bond distances ranging from 2.14–2.29 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.04 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–F bond distances ranging from 2.09–2.27 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Nb3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.},
doi = {10.17188/1291595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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