Materials Data on HC6 by Materials Project

doi:10.17188/1317027

Title: Materials Data on HC6 by Materials Project

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Abstract

C6H crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C6H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.40–1.44 Å. In the second C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.42–1.44 Å. In the third C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to two equivalent C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. In the sixth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. H1+ is bonded in a single-bond geometry to one C+0.17- atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-995202

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; HC6; C-H

OSTI Identifier:: 1317027

DOI:: https://doi.org/10.17188/1317027

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                    The Materials Project. Materials Data on HC6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317027.

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                    The Materials Project. Materials Data on HC6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317027

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                    The Materials Project. 2020.  
"Materials Data on HC6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317027.  https://www.osti.gov/servlets/purl/1317027. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1317027,

  title        = {Materials Data on HC6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C6H crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C6H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.40–1.44 Å. In the second C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There are a spread of C–C bond distances ranging from 1.42–1.44 Å. In the third C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.43 Å) C–C bond length. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to two equivalent C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. In the sixth C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. H1+ is bonded in a single-bond geometry to one C+0.17- atom.},

  doi          = {10.17188/1317027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317027

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