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Title: Materials Data on CuH6(CO2)4 by Materials Project

Abstract

CuH6(CO2)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are four inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C2+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-600167
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; CuH6(CO2)4; C-Cu-H-O
OSTI Identifier:
1184011
DOI:
10.17188/1184011

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH6(CO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184011.
Persson, Kristin, & Project, Materials. Materials Data on CuH6(CO2)4 by Materials Project. United States. doi:10.17188/1184011.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH6(CO2)4 by Materials Project". United States. doi:10.17188/1184011. https://www.osti.gov/servlets/purl/1184011. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1184011,
title = {Materials Data on CuH6(CO2)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuH6(CO2)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C2+, and one H1+ atom.},
doi = {10.17188/1184011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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