Materials Data on KLiPH3O3F by Materials Project

doi:10.17188/1695353

Title: Materials Data on KLiPH3O3F by Materials Project

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Abstract

KLiPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H+0.33+, five O2-, and one F1- atom. The K–H bond length is 2.74 Å. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. The K–F bond length is 2.98 Å. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. P4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a bent 150 degrees geometry to one K1+ and one H+0.33+ atom. The H–H bond length is 1.06 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one H+0.33+ atom. The H–H bond length is 0.86 Å. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two H+0.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1211545

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; KLiPH3O3F; F-H-K-Li-O-P

OSTI Identifier:: 1695353

DOI:: https://doi.org/10.17188/1695353

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                    The Materials Project. Materials Data on KLiPH3O3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695353.

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                    The Materials Project. Materials Data on KLiPH3O3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1695353

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                    The Materials Project. 2020.  
"Materials Data on KLiPH3O3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1695353.  https://www.osti.gov/servlets/purl/1695353. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1695353,

  title        = {Materials Data on KLiPH3O3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KLiPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H+0.33+, five O2-, and one F1- atom. The K–H bond length is 2.74 Å. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. The K–F bond length is 2.98 Å. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. P4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a bent 150 degrees geometry to one K1+ and one H+0.33+ atom. The H–H bond length is 1.06 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one H+0.33+ atom. The H–H bond length is 0.86 Å. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two H+0.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one P4+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one P4+ atom.},

  doi          = {10.17188/1695353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1695353

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