Materials Data on NiS2 by Materials Project

doi:10.17188/1199003

Title: Materials Data on NiS2 by Materials Project

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Abstract

NiS2 is pyrite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-2282

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:: 1199003

DOI:: https://doi.org/10.17188/1199003

Citation Formats


                    The Materials Project. Materials Data on NiS2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199003.

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                    The Materials Project. Materials Data on NiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199003

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                    The Materials Project. 2017.  
"Materials Data on NiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199003.  https://www.osti.gov/servlets/purl/1199003. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1199003,

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

  author       = {The Materials Project},

  abstractNote = {NiS2 is pyrite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra and corners with six SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 75°. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. The S–S bond length is 2.08 Å. In the fifth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the sixth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. In the seventh S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°. In the eighth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra and corners with fifteen SNi3S tetrahedra. The corner-sharing octahedral tilt angles are 76°.},

  doi          = {10.17188/1199003},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1199003

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