Materials Data on Ca5P3ClO12 by Materials Project

doi:10.17188/1267808

Title: Materials Data on Ca5P3ClO12 by Materials Project

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Abstract

Ca5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. Both Ca–Cl bond lengths are 3.02 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 2.41–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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 4-coordinate geometry to three Ca2+ and one P5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-554236

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; Ca5P3ClO12; Ca-Cl-O-P

OSTI Identifier:: 1267808

DOI:: https://doi.org/10.17188/1267808

Citation Formats


                    The Materials Project. Materials Data on Ca5P3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267808.

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                    The Materials Project. Materials Data on Ca5P3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267808

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                    The Materials Project. 2020.  
"Materials Data on Ca5P3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267808.  https://www.osti.gov/servlets/purl/1267808. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1267808,

  title        = {Materials Data on Ca5P3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. Both Ca–Cl bond lengths are 3.02 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 2.41–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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 4-coordinate geometry to three Ca2+ and one P5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted face-sharing ClCa6 octahedra.},

  doi          = {10.17188/1267808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267808

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