Materials Data on Cr(CuO3)2 by Materials Project

doi:10.17188/1700271

Title: Materials Data on Cr(CuO3)2 by Materials Project

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Abstract

Cr(CuO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cr(CuO3)2 sheets oriented in the (0, 1, 0) direction. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.61 Å) and two longer (1.78 Å) Cr–O bond length. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.93 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cu3+ atoms.

Publication Date:: Thu Jan 10 23:00:00 EST 2019

Other Number(s):: mp-1189416

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cr(CuO3)2; Cr-Cu-O; crystal structure

OSTI Identifier:: 1700271

DOI:: https://doi.org/10.17188/1700271

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                    Materials Data on Cr(CuO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700271.

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                    Materials Data on Cr(CuO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700271

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                    2019.  
"Materials Data on Cr(CuO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700271.  https://www.osti.gov/servlets/purl/1700271. Pub date:Thu Jan 10 23:00:00 EST 2019

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@article{osti_1700271,

  title        = {Materials Data on Cr(CuO3)2 by Materials Project},

  
  abstractNote = {Cr(CuO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cr(CuO3)2 sheets oriented in the (0, 1, 0) direction. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.61 Å) and two longer (1.78 Å) Cr–O bond length. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.93 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cu3+ atoms.},

  doi          = {10.17188/1700271},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jan 10 23:00:00 EST 2019},

  month        = {Thu Jan 10 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1700271

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