Materials Data on Ni3S4 by Materials Project

doi:10.17188/1187163

Title: Materials Data on Ni3S4 by Materials Project

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Abstract

Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1050

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; Ni3S4; Ni-S

OSTI Identifier:: 1187163

DOI:: https://doi.org/10.17188/1187163

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                    The Materials Project. Materials Data on Ni3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187163.

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                    The Materials Project. Materials Data on Ni3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187163

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                    The Materials Project. 2020.  
"Materials Data on Ni3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187163.  https://www.osti.gov/servlets/purl/1187163. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1187163,

  title        = {Materials Data on Ni3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.},

  doi          = {10.17188/1187163},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187163

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