Materials Data on CaC2(SN)2 by Materials Project

doi:10.17188/1187516

Title: Materials Data on CaC2(SN)2 by Materials Project

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Abstract

Ca(NCS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ca–N bond lengths are 2.54 Å. There are two shorter (3.08 Å) and two longer (3.26 Å) Ca–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 1.62 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.

Publication Date:: 2020-07-17

Other Number(s):: mp-11009

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Ca-N-S; CaC2(SN)2; crystal structure

OSTI Identifier:: 1187516

DOI:: https://doi.org/10.17188/1187516

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                    Materials Data on CaC2(SN)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187516.

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                    Materials Data on CaC2(SN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187516

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                    2020.  
"Materials Data on CaC2(SN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187516.  https://www.osti.gov/servlets/purl/1187516. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1187516,

  title        = {Materials Data on CaC2(SN)2 by Materials Project},

  
  abstractNote = {Ca(NCS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ca–N bond lengths are 2.54 Å. There are two shorter (3.08 Å) and two longer (3.26 Å) Ca–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 1.62 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.},

  doi          = {10.17188/1187516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187516

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