Materials Data on Cs3SbSe3 by Materials Project

doi:10.17188/1675796

Title: Materials Data on Cs3SbSe3 by Materials Project

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Abstract

Cs3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.63 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are three shorter (3.91 Å) and three longer (4.15 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are three shorter (3.65 Å) and three longer (3.77 Å) Cs–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1192816

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; Cs3SbSe3; Cs-Sb-Se

OSTI Identifier:: 1675796

DOI:: https://doi.org/10.17188/1675796

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                    The Materials Project. Materials Data on Cs3SbSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675796.

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                    The Materials Project. Materials Data on Cs3SbSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675796

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                    The Materials Project. 2020.  
"Materials Data on Cs3SbSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675796.  https://www.osti.gov/servlets/purl/1675796. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1675796,

  title        = {Materials Data on Cs3SbSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.63 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are three shorter (3.91 Å) and three longer (4.15 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are three shorter (3.65 Å) and three longer (3.77 Å) Cs–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.},

  doi          = {10.17188/1675796},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675796

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