Materials Data on Zn(NiS2)2 by Materials Project

doi:10.17188/1339680

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

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Abstract

Zn(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.34 Å. S2- is bonded to three equivalent Ni3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnNi3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mvc-11132

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

OSTI Identifier:: 1339680

DOI:: https://doi.org/10.17188/1339680

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                    The Materials Project. Materials Data on Zn(NiS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1339680.

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                    The Materials Project. Materials Data on Zn(NiS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1339680

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                    The Materials Project. 2020.  
"Materials Data on Zn(NiS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1339680.  https://www.osti.gov/servlets/purl/1339680. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1339680,

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

  author       = {The Materials Project},

  abstractNote = {Zn(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.34 Å. S2- is bonded to three equivalent Ni3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnNi3 trigonal pyramids.},

  doi          = {10.17188/1339680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1339680

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