Materials Data on Ca2PClO4 by Materials Project

doi:10.17188/1267727

Title: Materials Data on Ca2PClO4 by Materials Project

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Abstract

Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. Both Ca–Cl bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.68 Å. There are one shorter (2.80 Å) and one longer (3.03 Å) Ca–Cl bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-554081

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; Ca2PClO4; Ca-Cl-O-P

OSTI Identifier:: 1267727

DOI:: https://doi.org/10.17188/1267727

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                    The Materials Project. Materials Data on Ca2PClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267727.

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                    The Materials Project. Materials Data on Ca2PClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267727

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                    The Materials Project. 2020.  
"Materials Data on Ca2PClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267727.  https://www.osti.gov/servlets/purl/1267727. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1267727,

  title        = {Materials Data on Ca2PClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2PO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. Both Ca–Cl bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.68 Å. There are one shorter (2.80 Å) and one longer (3.03 Å) Ca–Cl bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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. Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.},

  doi          = {10.17188/1267727},

  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/10.17188/1267727

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