Materials Data on BaC2(SN)2 by Materials Project

doi:10.17188/1187467

Title: Materials Data on BaC2(SN)2 by Materials Project

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Abstract

Ba(SCN)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ba–N bond lengths are 2.87 Å. There are two shorter (3.34 Å) and two longer (3.41 Å) Ba–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-10928

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; BaC2(SN)2; Ba-C-N-S

OSTI Identifier:: 1187467

DOI:: https://doi.org/10.17188/1187467

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                    The Materials Project. Materials Data on BaC2(SN)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187467.

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                    The Materials Project. Materials Data on BaC2(SN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187467

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                    The Materials Project. 2020.  
"Materials Data on BaC2(SN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187467.  https://www.osti.gov/servlets/purl/1187467. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1187467,

  title        = {Materials Data on BaC2(SN)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(SCN)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ba–N bond lengths are 2.87 Å. There are two shorter (3.34 Å) and two longer (3.41 Å) Ba–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one C4+ atom.},

  doi          = {10.17188/1187467},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187467

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