Materials Data on CsAg5Se3 by Materials Project

doi:10.17188/1187149

Title: Materials Data on CsAg5Se3 by Materials Project

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Abstract

CsAg5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.82 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.98 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-10480

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; CsAg5Se3; Ag-Cs-Se

OSTI Identifier:: 1187149

DOI:: https://doi.org/10.17188/1187149

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                    The Materials Project. Materials Data on CsAg5Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187149.

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                    The Materials Project. Materials Data on CsAg5Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187149

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                    The Materials Project. 2020.  
"Materials Data on CsAg5Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187149.  https://www.osti.gov/servlets/purl/1187149. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1187149,

  title        = {Materials Data on CsAg5Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAg5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.82 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.98 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.},

  doi          = {10.17188/1187149},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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