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Title: Materials Data on Cu3(OF)2 by Materials Project

Abstract

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-760179
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; Cu3(OF)2; Cu-F-O
OSTI Identifier:
1291588
DOI:
10.17188/1291588

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu3(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291588.
Persson, Kristin, & Project, Materials. Materials Data on Cu3(OF)2 by Materials Project. United States. doi:10.17188/1291588.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu3(OF)2 by Materials Project". United States. doi:10.17188/1291588. https://www.osti.gov/servlets/purl/1291588. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291588,
title = {Materials Data on Cu3(OF)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.},
doi = {10.17188/1291588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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