Materials Data on BaC20 by Materials Project

doi:10.17188/1203034

Title: Materials Data on BaC20 by Materials Project

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Abstract

BaC20 is Iron Boride-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve C+0.10- atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Ba–C bond lengths. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three C+0.10- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the second C+0.10- site, C+0.10- is bonded in a 4-coordinate geometry to one Ba2+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to one Ba2+ and three C+0.10- atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-28979

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; BaC20; Ba-C

OSTI Identifier:: 1203034

DOI:: https://doi.org/10.17188/1203034

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                    The Materials Project. Materials Data on BaC20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203034.

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                    The Materials Project. Materials Data on BaC20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203034

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                    The Materials Project. 2020.  
"Materials Data on BaC20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203034.  https://www.osti.gov/servlets/purl/1203034. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1203034,

  title        = {Materials Data on BaC20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaC20 is Iron Boride-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve C+0.10- atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Ba–C bond lengths. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three C+0.10- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the second C+0.10- site, C+0.10- is bonded in a 4-coordinate geometry to one Ba2+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to one Ba2+ and three C+0.10- atoms.},

  doi          = {10.17188/1203034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1203034

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