Materials Data on Ca(NiS2)2 by Materials Project

doi:10.17188/1320594

Title: Materials Data on Ca(NiS2)2 by Materials Project

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Abstract

Ca(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. All Ca–S bond lengths are 2.61 Å. Ni3+ is bonded to six equivalent S2- atoms to form distorted NiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.29 Å) and two longer (2.46 Å) Ni–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing SCaNi3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mvc-35

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; Ca(NiS2)2; Ca-Ni-S

OSTI Identifier:: 1320594

DOI:: https://doi.org/10.17188/1320594

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                    The Materials Project. Materials Data on Ca(NiS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320594.

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                    The Materials Project. Materials Data on Ca(NiS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320594

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                    The Materials Project. 2020.  
"Materials Data on Ca(NiS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320594.  https://www.osti.gov/servlets/purl/1320594. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1320594,

  title        = {Materials Data on Ca(NiS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. All Ca–S bond lengths are 2.61 Å. Ni3+ is bonded to six equivalent S2- atoms to form distorted NiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.29 Å) and two longer (2.46 Å) Ni–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing SCaNi3 tetrahedra.},

  doi          = {10.17188/1320594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1320594

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