Materials Data on K3PO3F2 by Materials Project

doi:10.17188/1665670

Title: Materials Data on K3PO3F2 by Materials Project

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Abstract

K3PO3F2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.68 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All K–O bond lengths are 3.02 Å. There are two shorter (2.66 Å) and two longer (2.74 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.70 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 3.06–3.12 Å. There are two shorter (2.79 Å) and two longer (3.11 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1223624

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; K3PO3F2; F-K-O-P

OSTI Identifier:: 1665670

DOI:: https://doi.org/10.17188/1665670

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                    The Materials Project. Materials Data on K3PO3F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1665670.

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                    The Materials Project. Materials Data on K3PO3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665670

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                    The Materials Project. 2020.  
"Materials Data on K3PO3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665670.  https://www.osti.gov/servlets/purl/1665670. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1665670,

  title        = {Materials Data on K3PO3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3PO3F2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.68 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All K–O bond lengths are 3.02 Å. There are two shorter (2.66 Å) and two longer (2.74 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.70 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 3.06–3.12 Å. There are two shorter (2.79 Å) and two longer (3.11 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second F1- site, F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°.},

  doi          = {10.17188/1665670},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1665670

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