Materials Data on Rb3PS4 by Materials Project

doi:10.17188/1192212

Title: Materials Data on Rb3PS4 by Materials Project

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Abstract

Rb3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.58 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one P5+ atom to form edge-sharing SRb5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-16863

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; Rb3PS4; P-Rb-S

OSTI Identifier:: 1192212

DOI:: https://doi.org/10.17188/1192212

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                    The Materials Project. Materials Data on Rb3PS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192212.

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                    The Materials Project. Materials Data on Rb3PS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192212

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                    The Materials Project. 2020.  
"Materials Data on Rb3PS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192212.  https://www.osti.gov/servlets/purl/1192212. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192212,

  title        = {Materials Data on Rb3PS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.58 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one P5+ atom to form edge-sharing SRb5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one P5+ atom.},

  doi          = {10.17188/1192212},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192212

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