Materials Data on BaC10 by Materials Project

doi:10.17188/1192841

Title: Materials Data on BaC10 by Materials Project

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Abstract

BaC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.20- atoms. There are a spread of Ba–C bond distances ranging from 3.14–3.44 Å. There are three inequivalent C+0.20- sites. In the first C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three C+0.20- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three C+0.20- atoms. The C–C bond length is 1.44 Å. In the third C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three C+0.20- atoms. The C–C bond length is 1.45 Å.

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-18027

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; BaC10; Ba-C

OSTI Identifier:: 1192841

DOI:: https://doi.org/10.17188/1192841

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                    The Materials Project. Materials Data on BaC10 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1192841.

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                    The Materials Project. Materials Data on BaC10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192841

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                    The Materials Project. 2017.  
"Materials Data on BaC10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192841.  https://www.osti.gov/servlets/purl/1192841. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1192841,

  title        = {Materials Data on BaC10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to twenty-two C+0.20- atoms. There are a spread of Ba–C bond distances ranging from 3.14–3.44 Å. There are three inequivalent C+0.20- sites. In the first C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three C+0.20- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three C+0.20- atoms. The C–C bond length is 1.44 Å. In the third C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three C+0.20- atoms. The C–C bond length is 1.45 Å.},

  doi          = {10.17188/1192841},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192841

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