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Title: Materials Data on NbCuO3F by Materials Project

Abstract

NbCuO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. The Nb–F bond length is 2.15 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. There are one shorter (1.99 Å) and one longer (2.66 Å) Cu–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Cu2+ atom. F1- is bonded in a 2-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-545525
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; NbCuO3F; Cu-F-Nb-O
OSTI Identifier:
1267073
DOI:
10.17188/1267073

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NbCuO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267073.
Persson, Kristin, & Project, Materials. Materials Data on NbCuO3F by Materials Project. United States. doi:10.17188/1267073.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NbCuO3F by Materials Project". United States. doi:10.17188/1267073. https://www.osti.gov/servlets/purl/1267073. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267073,
title = {Materials Data on NbCuO3F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NbCuO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. The Nb–F bond length is 2.15 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. There are one shorter (1.99 Å) and one longer (2.66 Å) Cu–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Cu2+ atom. F1- is bonded in a 2-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1267073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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