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Title: Materials Data on NbO2F by Materials Project

Abstract

NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Imma 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 F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.94 Å) and one longer (2.01 Å) Nb–O bond length. There are one shorter (1.99 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is two shorter (1.86 Å) and two longer (1.97 Å) Nb–O bond length. Both Nb–F bond lengths are 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to twomore » equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-673845
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:
1282412
DOI:
10.17188/1282412

Citation Formats

The Materials Project. Materials Data on NbO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282412.
The Materials Project. Materials Data on NbO2F by Materials Project. United States. doi:10.17188/1282412.
The Materials Project. 2020. "Materials Data on NbO2F by Materials Project". United States. doi:10.17188/1282412. https://www.osti.gov/servlets/purl/1282412. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282412,
title = {Materials Data on NbO2F by Materials Project},
author = {The Materials Project},
abstractNote = {NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Imma 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 F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.94 Å) and one longer (2.01 Å) Nb–O bond length. There are one shorter (1.99 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is two shorter (1.86 Å) and two longer (1.97 Å) Nb–O bond length. Both Nb–F bond lengths are 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms.},
doi = {10.17188/1282412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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