Materials Data on KXeO3F by Materials Project

doi:10.17188/1268087

Title: Materials Data on KXeO3F by Materials Project

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Abstract

XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-554762

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; KXeO3F; F-K-O-Xe

OSTI Identifier:: 1268087

DOI:: https://doi.org/10.17188/1268087

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                    The Materials Project. Materials Data on KXeO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268087.

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                    The Materials Project. Materials Data on KXeO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1268087

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                    The Materials Project. 2020.  
"Materials Data on KXeO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1268087.  https://www.osti.gov/servlets/purl/1268087. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1268087,

  title        = {Materials Data on KXeO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.},

  doi          = {10.17188/1268087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268087

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