Materials Data on CaCuH4(CO2)4 by Materials Project

doi:10.17188/1199661

Title: Materials Data on CaCuH4(CO2)4 by Materials Project

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Abstract

CaCu(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.64 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 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 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 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 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 C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-23686

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; CaCuH4(CO2)4; C-Ca-Cu-H-O

OSTI Identifier:: 1199661

DOI:: https://doi.org/10.17188/1199661

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                    The Materials Project. Materials Data on CaCuH4(CO2)4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199661.

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                    The Materials Project. Materials Data on CaCuH4(CO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199661

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                    The Materials Project. 2017.  
"Materials Data on CaCuH4(CO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199661.  https://www.osti.gov/servlets/purl/1199661. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1199661,

  title        = {Materials Data on CaCuH4(CO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCu(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.64 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 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 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 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 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 C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom.},

  doi          = {10.17188/1199661},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1199661

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