Materials Data on K3SeO4F by Materials Project

doi:10.17188/1313194

Title: Materials Data on K3SeO4F by Materials Project

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Abstract

K3SeO4F 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 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.11 Å. Both K–F bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.72 Å) and four longer (3.09 Å) K–O bond lengths. Both K–F bond lengths are 2.72 Å. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1313194

Report Number(s):: mp-9405

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; K3SeO4F; F-K-O-Se

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                    The Materials Project. Materials Data on K3SeO4F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313194.

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                    The Materials Project. Materials Data on K3SeO4F by Materials Project.  United States.  https://doi.org/10.17188/1313194

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                    The Materials Project. 2020.  
        "Materials Data on K3SeO4F by Materials Project".  United States.  https://doi.org/10.17188/1313194.  https://www.osti.gov/servlets/purl/1313194.

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@article{osti_1313194,

  title        = {Materials Data on K3SeO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3SeO4F 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 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.11 Å. Both K–F bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.72 Å) and four longer (3.09 Å) K–O bond lengths. Both K–F bond lengths are 2.72 Å. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°.},

  doi          = {10.17188/1313194},

  url          = {https://www.osti.gov/biblio/1313194},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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