Materials Data on Ag7PS6 by Materials Project

doi:10.17188/1717065

Title: Materials Data on Ag7PS6 by Materials Project

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Abstract

Ag7PS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.14 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometrymore » to seven Ag1+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1197032

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; Ag7PS6; Ag-P-S

OSTI Identifier:: 1717065

DOI:: https://doi.org/10.17188/1717065

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                    The Materials Project. Materials Data on Ag7PS6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717065.

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                    The Materials Project. Materials Data on Ag7PS6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717065

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                    The Materials Project. 2020.  
"Materials Data on Ag7PS6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717065.  https://www.osti.gov/servlets/purl/1717065. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1717065,

  title        = {Materials Data on Ag7PS6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag7PS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.14 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.},

  doi          = {10.17188/1717065},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1717065

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