Materials Data on CsNaSnF6 by Materials Project

doi:10.17188/1190642

Title: Materials Data on CsNaSnF6 by Materials Project

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Abstract

CsNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.48 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the second F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-14380

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; CsNaSnF6; Cs-F-Na-Sn

OSTI Identifier:: 1190642

DOI:: https://doi.org/10.17188/1190642

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                    The Materials Project. Materials Data on CsNaSnF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190642.

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                    The Materials Project. Materials Data on CsNaSnF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190642

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                    The Materials Project. 2020.  
"Materials Data on CsNaSnF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190642.  https://www.osti.gov/servlets/purl/1190642. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1190642,

  title        = {Materials Data on CsNaSnF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.48 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom.},

  doi          = {10.17188/1190642},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1190642

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