Materials Data on Cs2Ni(PS3)2 by Materials Project

doi:10.17188/1267673

Title: Materials Data on Cs2Ni(PS3)2 by Materials Project

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Abstract

Cs2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.00 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.46–2.56 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-553980

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; Cs2Ni(PS3)2; Cs-Ni-P-S

OSTI Identifier:: 1267673

DOI:: https://doi.org/10.17188/1267673

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                    The Materials Project. Materials Data on Cs2Ni(PS3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267673.

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                    The Materials Project. Materials Data on Cs2Ni(PS3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267673

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                    The Materials Project. 2020.  
"Materials Data on Cs2Ni(PS3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267673.  https://www.osti.gov/servlets/purl/1267673. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1267673,

  title        = {Materials Data on Cs2Ni(PS3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.00 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.46–2.56 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom.},

  doi          = {10.17188/1267673},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267673

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