Materials Data on CrCuO4 by Materials Project

doi:10.17188/1262133

Title: Materials Data on CrCuO4 by Materials Project

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Abstract

CuCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.61 Å) and two longer (1.76 Å) Cr–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.98 Å) and two longer (2.38 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Cu2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-504927

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; CrCuO4; Cr-Cu-O

OSTI Identifier:: 1262133

DOI:: https://doi.org/10.17188/1262133

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                    The Materials Project. Materials Data on CrCuO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262133.

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                    The Materials Project. Materials Data on CrCuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262133

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                    The Materials Project. 2020.  
"Materials Data on CrCuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262133.  https://www.osti.gov/servlets/purl/1262133. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1262133,

  title        = {Materials Data on CrCuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.61 Å) and two longer (1.76 Å) Cr–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.98 Å) and two longer (2.38 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Cu2+ atom.},

  doi          = {10.17188/1262133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262133

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