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Title: Materials Data on Cu2OF2 by Materials Project

Abstract

Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is one shorter (1.96 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.99–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu–O bond length. There are a spread of Cu–Fmore » bond distances ranging from 1.98–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753831
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu2OF2; Cu-F-O
OSTI Identifier:
1289157
DOI:
https://doi.org/10.17188/1289157

Citation Formats

The Materials Project. Materials Data on Cu2OF2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289157.
The Materials Project. Materials Data on Cu2OF2 by Materials Project. United States. doi:https://doi.org/10.17188/1289157
The Materials Project. 2020. "Materials Data on Cu2OF2 by Materials Project". United States. doi:https://doi.org/10.17188/1289157. https://www.osti.gov/servlets/purl/1289157. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289157,
title = {Materials Data on Cu2OF2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is one shorter (1.96 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.99–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.},
doi = {10.17188/1289157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}