Materials Data on NiS2 by Materials Project

doi:10.17188/1308145

Title: Materials Data on NiS2 by Materials Project

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Abstract

NiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiS sheet oriented in the (0, 0, 1) direction and one S sheet oriented in the (0, 0, 1) direction. In the NiS sheet, Ni4+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are one shorter (2.22 Å) and four longer (2.39 Å) Ni–S bond lengths. S2- is bonded in a distorted pentagonal planar geometry to five equivalent Ni4+ atoms. In the S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. All S–S bond lengths are 2.28 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-849092

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:: 1308145

DOI:: https://doi.org/10.17188/1308145

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                    The Materials Project. Materials Data on NiS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308145.

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                    The Materials Project. Materials Data on NiS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308145

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                    The Materials Project. 2020.  
"Materials Data on NiS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308145.  https://www.osti.gov/servlets/purl/1308145. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1308145,

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

  author       = {The Materials Project},

  abstractNote = {NiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiS sheet oriented in the (0, 0, 1) direction and one S sheet oriented in the (0, 0, 1) direction. In the NiS sheet, Ni4+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are one shorter (2.22 Å) and four longer (2.39 Å) Ni–S bond lengths. S2- is bonded in a distorted pentagonal planar geometry to five equivalent Ni4+ atoms. In the S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. All S–S bond lengths are 2.28 Å.},

  doi          = {10.17188/1308145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308145

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