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Title: Materials Data on Cu4OF6 by Materials Project

Abstract

Cu4OF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.73 Å. In the third Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.09 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.95 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.63 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.91 Å. There aremore » a spread of Cu–F bond distances ranging from 1.88–2.63 Å. In the sixth Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing CuOF4 square pyramids. The Cu–O bond length is 1.98 Å. There are a spread of Cu–F bond distances ranging from 1.89–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.08 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.94 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-761126
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; Cu4OF6; Cu-F-O
OSTI Identifier:
1291755
DOI:
10.17188/1291755

Citation Formats

The Materials Project. Materials Data on Cu4OF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291755.
The Materials Project. Materials Data on Cu4OF6 by Materials Project. United States. doi:10.17188/1291755.
The Materials Project. 2020. "Materials Data on Cu4OF6 by Materials Project". United States. doi:10.17188/1291755. https://www.osti.gov/servlets/purl/1291755. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1291755,
title = {Materials Data on Cu4OF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu4OF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.73 Å. In the third Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.09 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.95 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.63 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.63 Å. In the sixth Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing CuOF4 square pyramids. The Cu–O bond length is 1.98 Å. There are a spread of Cu–F bond distances ranging from 1.89–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.08 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.94 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms.},
doi = {10.17188/1291755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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