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Title: Materials Data on CuH8C4O5 by Materials Project

Abstract

Cu(CH3COO)2.H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC2H2O5 clusters. In each CuC2H2O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degreesmore » geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542176
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; CuH8C4O5; C-Cu-H-O
OSTI Identifier:
1266446
DOI:
10.17188/1266446

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH8C4O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266446.
Persson, Kristin, & Project, Materials. Materials Data on CuH8C4O5 by Materials Project. United States. doi:10.17188/1266446.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH8C4O5 by Materials Project". United States. doi:10.17188/1266446. https://www.osti.gov/servlets/purl/1266446. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266446,
title = {Materials Data on CuH8C4O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu(CH3COO)2.H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC2H2O5 clusters. In each CuC2H2O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.},
doi = {10.17188/1266446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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