Materials Data on Cs(Nb3S4)2 by Materials Project

doi:10.17188/1730621

Title: Materials Data on Cs(Nb3S4)2 by Materials Project

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Abstract

Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.33 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Nb–S bond distances ranging from 2.47–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1229220

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; Cs(Nb3S4)2; Cs-Nb-S

OSTI Identifier:: 1730621

DOI:: https://doi.org/10.17188/1730621

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                    The Materials Project. Materials Data on Cs(Nb3S4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1730621.

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                    The Materials Project. Materials Data on Cs(Nb3S4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730621

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                    The Materials Project. 2019.  
"Materials Data on Cs(Nb3S4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730621.  https://www.osti.gov/servlets/purl/1730621. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1730621,

  title        = {Materials Data on Cs(Nb3S4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.33 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Nb–S bond distances ranging from 2.47–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.},

  doi          = {10.17188/1730621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1730621

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