Materials Data on H2C3 by Materials Project

doi:10.17188/1317035

Title: Materials Data on H2C3 by Materials Project

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Abstract

C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-995217

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; H2C3; C-H

OSTI Identifier:: 1317035

DOI:: https://doi.org/10.17188/1317035

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                    The Materials Project. Materials Data on H2C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317035.

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                    The Materials Project. Materials Data on H2C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317035

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                    The Materials Project. 2020.  
"Materials Data on H2C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317035.  https://www.osti.gov/servlets/purl/1317035. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1317035,

  title        = {Materials Data on H2C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.},

  doi          = {10.17188/1317035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317035

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