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Title: Materials Data on CuH3C3O4 by Materials Project

Abstract

CuH(CO2)2CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight methane molecules and one CuH(CO2)2 sheet oriented in the (1, 0, 0) direction. In the CuH(CO2)2 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.43 Å. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded inmore » a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C+1.33+ atom.« less

Publication Date:
Other Number(s):
mp-1194779
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; CuH3C3O4; C-Cu-H-O
OSTI Identifier:
1682681
DOI:
https://doi.org/10.17188/1682681

Citation Formats

The Materials Project. Materials Data on CuH3C3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682681.
The Materials Project. Materials Data on CuH3C3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1682681
The Materials Project. 2020. "Materials Data on CuH3C3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1682681. https://www.osti.gov/servlets/purl/1682681. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1682681,
title = {Materials Data on CuH3C3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH(CO2)2CH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight methane molecules and one CuH(CO2)2 sheet oriented in the (1, 0, 0) direction. In the CuH(CO2)2 sheet, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.43 Å. In the second C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one C+1.33+ atom.},
doi = {10.17188/1682681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}