Materials Data on K3SO4F by Materials Project

doi:10.17188/1269667

Title: Materials Data on K3SO4F by Materials Project

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Abstract

K3SO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.75 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.68 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.09 Å. Both K–F bond lengths are 2.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted single-bond geometry to five K1+ and one S6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-557035

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; K3SO4F; F-K-O-S

OSTI Identifier:: 1269667

DOI:: https://doi.org/10.17188/1269667

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                    The Materials Project. Materials Data on K3SO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269667.

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                    The Materials Project. Materials Data on K3SO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1269667

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                    The Materials Project. 2020.  
"Materials Data on K3SO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1269667.  https://www.osti.gov/servlets/purl/1269667. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1269667,

  title        = {Materials Data on K3SO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3SO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.75 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.68 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.09 Å. Both K–F bond lengths are 2.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted single-bond geometry to five K1+ and one S6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.},

  doi          = {10.17188/1269667},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269667

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