Materials Data on H3CO3 by Materials Project

doi:10.17188/1722106

Title: Materials Data on H3CO3 by Materials Project

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Abstract

CH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formic acid water molecules. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are three 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 bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181349

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; H3CO3; C-H-O

OSTI Identifier:: 1722106

DOI:: https://doi.org/10.17188/1722106

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                    The Materials Project. Materials Data on H3CO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1722106.

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                    The Materials Project. Materials Data on H3CO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722106

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                    The Materials Project. 2019.  
"Materials Data on H3CO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722106.  https://www.osti.gov/servlets/purl/1722106. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1722106,

  title        = {Materials Data on H3CO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formic acid water molecules. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are three 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 bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.},

  doi          = {10.17188/1722106},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1722106

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