Materials Data on Ca2CuO3 by Materials Project

doi:10.17188/1267180

Title: Materials Data on Ca2CuO3 by Materials Project

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Abstract

Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two CuO ribbons oriented in the (0, 1, 0) direction and two CaO sheets oriented in the (0, 0, 1) direction. In each CuO ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each CaO sheet, Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. There are one shorter (2.35 Å) and four longer (2.37 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.

Authors:: The Materials Project

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

Other Number(s):: mp-546226

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; Ca2CuO3; Ca-Cu-O

OSTI Identifier:: 1267180

DOI:: https://doi.org/10.17188/1267180

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                    The Materials Project. Materials Data on Ca2CuO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267180.

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                    The Materials Project. Materials Data on Ca2CuO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267180

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                    The Materials Project. 2020.  
"Materials Data on Ca2CuO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267180.  https://www.osti.gov/servlets/purl/1267180. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1267180,

  title        = {Materials Data on Ca2CuO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two CuO ribbons oriented in the (0, 1, 0) direction and two CaO sheets oriented in the (0, 0, 1) direction. In each CuO ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each CaO sheet, Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. There are one shorter (2.35 Å) and four longer (2.37 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.},

  doi          = {10.17188/1267180},

  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/10.17188/1267180

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