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Title: Materials Data on Nb2OF8 by Materials Project

Abstract

Nb2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Nb2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Nb–O bond length is 2.12 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and face-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.22 Å. O2- is bonded in a distorted linear geometry to two Nb5+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees 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.more » 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 L-shaped geometry to two equivalent Nb5+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-758829
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; Nb2OF8; F-Nb-O
OSTI Identifier:
1291160
DOI:
10.17188/1291160

Citation Formats

The Materials Project. Materials Data on Nb2OF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291160.
The Materials Project. Materials Data on Nb2OF8 by Materials Project. United States. doi:10.17188/1291160.
The Materials Project. 2020. "Materials Data on Nb2OF8 by Materials Project". United States. doi:10.17188/1291160. https://www.osti.gov/servlets/purl/1291160. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291160,
title = {Materials Data on Nb2OF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Nb2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Nb–O bond length is 2.12 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and face-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.22 Å. O2- is bonded in a distorted linear geometry to two Nb5+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees 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 L-shaped geometry to two equivalent Nb5+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1291160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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