Materials Data on Ca4Cl6O by Materials Project

doi:10.17188/1199430

Title: Materials Data on Ca4Cl6O by Materials Project

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Abstract

Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-23326

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; Ca4Cl6O; Ca-Cl-O

OSTI Identifier:: 1199430

DOI:: https://doi.org/10.17188/1199430

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                    The Materials Project. Materials Data on Ca4Cl6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199430.

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                    The Materials Project. Materials Data on Ca4Cl6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1199430

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                    The Materials Project. 2020.  
"Materials Data on Ca4Cl6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1199430.  https://www.osti.gov/servlets/purl/1199430. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199430,

  title        = {Materials Data on Ca4Cl6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},

  doi          = {10.17188/1199430},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199430

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