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Title: Materials Data on CuC3(OF)3 by Materials Project

Abstract

CuC2O3CF3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight fluoroform molecules and two CuC2O3 ribbons oriented in the (0, 0, 1) direction. In each CuC2O3 ribbon, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to one C+2.67+ and three O2- atoms. The Cu–C bond length is 1.78 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.28 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Cu1+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one C+2.67+ atom.

Publication Date:
Other Number(s):
mp-556238
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; CuC3(OF)3; C-Cu-F-O
OSTI Identifier:
1269246
DOI:
10.17188/1269246

Citation Formats

The Materials Project. Materials Data on CuC3(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269246.
The Materials Project. Materials Data on CuC3(OF)3 by Materials Project. United States. doi:10.17188/1269246.
The Materials Project. 2020. "Materials Data on CuC3(OF)3 by Materials Project". United States. doi:10.17188/1269246. https://www.osti.gov/servlets/purl/1269246. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269246,
title = {Materials Data on CuC3(OF)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2O3CF3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight fluoroform molecules and two CuC2O3 ribbons oriented in the (0, 0, 1) direction. In each CuC2O3 ribbon, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to one C+2.67+ and three O2- atoms. The Cu–C bond length is 1.78 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.28 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Cu1+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one C+2.67+ atom.},
doi = {10.17188/1269246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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