Materials Data on Ca5P3O12F by Materials Project

doi:10.17188/1684421

Title: Materials Data on Ca5P3O12F by Materials Project

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Abstract

Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1227110

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; Ca5P3O12F; Ca-F-O-P

OSTI Identifier:: 1684421

DOI:: https://doi.org/10.17188/1684421

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                    The Materials Project. Materials Data on Ca5P3O12F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684421.

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                    The Materials Project. Materials Data on Ca5P3O12F by Materials Project.  United States.  doi:https://doi.org/10.17188/1684421

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                    The Materials Project. 2020.  
"Materials Data on Ca5P3O12F by Materials Project".  United States.  doi:https://doi.org/10.17188/1684421.  https://www.osti.gov/servlets/purl/1684421. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1684421,

  title        = {Materials Data on Ca5P3O12F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},

  doi          = {10.17188/1684421},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684421

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