Materials Data on RbAg5S3 by Materials Project

doi:10.17188/1202772

Title: Materials Data on RbAg5S3 by Materials Project

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Abstract

RbAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form face-sharing RbS6 octahedra. There are three shorter (3.38 Å) and three longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form face-sharing RbS6 octahedra. All Rb–S bond lengths are 3.38 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.82 Å. There are three inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-28703

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; RbAg5S3; Ag-Rb-S

OSTI Identifier:: 1202772

DOI:: https://doi.org/10.17188/1202772

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                    The Materials Project. Materials Data on RbAg5S3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202772.

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                    The Materials Project. Materials Data on RbAg5S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202772

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                    The Materials Project. 2020.  
"Materials Data on RbAg5S3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202772.  https://www.osti.gov/servlets/purl/1202772. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1202772,

  title        = {Materials Data on RbAg5S3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form face-sharing RbS6 octahedra. There are three shorter (3.38 Å) and three longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form face-sharing RbS6 octahedra. All Rb–S bond lengths are 3.38 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.},

  doi          = {10.17188/1202772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202772

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