Materials Data on Cs2PO3F by Materials Project

doi:10.17188/1281320

Title: Materials Data on Cs2PO3F by Materials Project

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Abstract

Cs2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-6557

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; Cs2PO3F; Cs-F-O-P

OSTI Identifier:: 1281320

DOI:: https://doi.org/10.17188/1281320

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                    The Materials Project. Materials Data on Cs2PO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281320.

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                    The Materials Project. Materials Data on Cs2PO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1281320

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                    The Materials Project. 2020.  
"Materials Data on Cs2PO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1281320.  https://www.osti.gov/servlets/purl/1281320. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1281320,

  title        = {Materials Data on Cs2PO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.},

  doi          = {10.17188/1281320},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281320

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