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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 six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are one shorter (1.99 Å) and one longer (2.49 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are one shorter (2.37 Å) and one longer (2.53 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are one shorter (1.99 Å) and one longer (2.52 Å) Cu–Fmore » bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.47 Å. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two F1- atoms to form edge-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are one shorter (1.99 Å) and one longer (2.22 Å) Cu–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two 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 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-760120
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:
1291577
DOI:
10.17188/1291577

Citation Formats

The Materials Project. Materials Data on Cu3(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291577.
The Materials Project. Materials Data on Cu3(OF)2 by Materials Project. United States. doi:10.17188/1291577.
The Materials Project. 2020. "Materials Data on Cu3(OF)2 by Materials Project". United States. doi:10.17188/1291577. https://www.osti.gov/servlets/purl/1291577. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1291577,
title = {Materials Data on Cu3(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are one shorter (1.99 Å) and one longer (2.49 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are one shorter (2.37 Å) and one longer (2.53 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are one shorter (1.99 Å) and one longer (2.52 Å) Cu–F bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.47 Å. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two F1- atoms to form edge-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are one shorter (1.99 Å) and one longer (2.22 Å) Cu–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two 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 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.},
doi = {10.17188/1291577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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