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Title: Materials Data on Cu2H4CO5 by Materials Project

Abstract

Cu2CH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.55 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shortermore » (1.02 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the fifth O2- site, O2- is bonded to three Cu1+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra.« less

Publication Date:
Other Number(s):
mp-1192779
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; Cu2H4CO5; C-Cu-H-O
OSTI Identifier:
1656270
DOI:
https://doi.org/10.17188/1656270

Citation Formats

The Materials Project. Materials Data on Cu2H4CO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656270.
The Materials Project. Materials Data on Cu2H4CO5 by Materials Project. United States. doi:https://doi.org/10.17188/1656270
The Materials Project. 2020. "Materials Data on Cu2H4CO5 by Materials Project". United States. doi:https://doi.org/10.17188/1656270. https://www.osti.gov/servlets/purl/1656270. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1656270,
title = {Materials Data on Cu2H4CO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2CH4O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.55 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the fifth O2- site, O2- is bonded to three Cu1+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra.},
doi = {10.17188/1656270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}