Materials Data on CuCl3O2 by Materials Project

doi:10.17188/1753617

Title: Materials Data on CuCl3O2 by Materials Project

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Abstract

(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1191430

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; CuCl3O2; Cl-Cu-O

OSTI Identifier:: 1753617

DOI:: https://doi.org/10.17188/1753617

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                    The Materials Project. Materials Data on CuCl3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753617.

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                    The Materials Project. Materials Data on CuCl3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753617

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                    The Materials Project. 2020.  
"Materials Data on CuCl3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753617.  https://www.osti.gov/servlets/purl/1753617. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753617,

  title        = {Materials Data on CuCl3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.},

  doi          = {10.17188/1753617},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753617

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