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Title: Materials Data on NbO2F by Materials Project

Abstract

NbO2F is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 0–7°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Nb–F bond lengths. In the second 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 4–15°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are one shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. In the third 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 0–15°. There are a spread of Nb–O bond distances ranging from 1.84–2.01 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) Nb–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four 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 linear geometry to two Nb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-756632
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:
1290574
DOI:
10.17188/1290574

Citation Formats

The Materials Project. Materials Data on NbO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290574.
The Materials Project. Materials Data on NbO2F by Materials Project. United States. doi:10.17188/1290574.
The Materials Project. 2020. "Materials Data on NbO2F by Materials Project". United States. doi:10.17188/1290574. https://www.osti.gov/servlets/purl/1290574. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290574,
title = {Materials Data on NbO2F by Materials Project},
author = {The Materials Project},
abstractNote = {NbO2F is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 0–7°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Nb–F bond lengths. In the second 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 4–15°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are one shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. In the third 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 0–15°. There are a spread of Nb–O bond distances ranging from 1.84–2.01 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) Nb–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four 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 linear geometry to two Nb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1290574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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