Materials Data on Ca(NiS2)4 by Materials Project

doi:10.17188/1319141

Title: Materials Data on Ca(NiS2)4 by Materials Project

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Abstract

Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

Publication Date:: Sat Jul 18 04:00:00 UTC 2020

Other Number(s):: mvc-14449

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; Ca(NiS2)4; Ca-Ni-S; crystal structure

OSTI Identifier:: 1319141

DOI:: https://doi.org/10.17188/1319141

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                    Materials Data on Ca(NiS2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319141.

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                    Materials Data on Ca(NiS2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319141

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                    2020.  
"Materials Data on Ca(NiS2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319141.  https://www.osti.gov/servlets/purl/1319141. Pub date:Sat Jul 18 04:00:00 UTC 2020

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@article{osti_1319141,

  title        = {Materials Data on Ca(NiS2)4 by Materials Project},

  
  abstractNote = {Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.},

  doi          = {10.17188/1319141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 04:00:00 UTC 2020},

  month        = {Sat Jul 18 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1319141

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