Materials Data on NiS2 by Materials Project

doi:10.17188/1308477

Title: Materials Data on NiS2 by Materials Project

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Abstract

NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. The S–S bond length is 2.14 Å.

Authors:: The Materials Project

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

Other Number(s):: mp-850068

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; NiS2; Ni-S

OSTI Identifier:: 1308477

DOI:: https://doi.org/10.17188/1308477

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                    The Materials Project. Materials Data on NiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308477.

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                    The Materials Project. Materials Data on NiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308477

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                    The Materials Project. 2020.  
"Materials Data on NiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308477.  https://www.osti.gov/servlets/purl/1308477. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1308477,

  title        = {Materials Data on NiS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. The S–S bond length is 2.14 Å.},

  doi          = {10.17188/1308477},

  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/10.17188/1308477

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