Materials Data on Cs2Cu3SnF12 by Materials Project

doi:10.17188/1728320

Title: Materials Data on Cs2Cu3SnF12 by Materials Project

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Abstract

Cs2SnCu3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.17 Å) and three longer (3.45 Å) Cs–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Cu2+, and one Sn4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1106088

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; Cs2Cu3SnF12; Cs-Cu-F-Sn

OSTI Identifier:: 1728320

DOI:: https://doi.org/10.17188/1728320

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                    The Materials Project. Materials Data on Cs2Cu3SnF12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728320.

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                    The Materials Project. Materials Data on Cs2Cu3SnF12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728320

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                    The Materials Project. 2020.  
"Materials Data on Cs2Cu3SnF12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728320.  https://www.osti.gov/servlets/purl/1728320. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1728320,

  title        = {Materials Data on Cs2Cu3SnF12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2SnCu3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.17 Å) and three longer (3.45 Å) Cs–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Cu2+, and one Sn4+ atom.},

  doi          = {10.17188/1728320},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1728320

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