Materials Data on Cu2H4CO5 by Materials Project

doi:10.17188/1656270

Title: Materials Data on Cu2H4CO5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1192779

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cu2H4CO5; C-Cu-H-O

OSTI Identifier:: 1656270

DOI:: https://doi.org/10.17188/1656270

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                    The Materials Project. Materials Data on Cu2H4CO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656270.

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                    The Materials Project. Materials Data on Cu2H4CO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656270

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1656270

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