Materials Data on YbGaCoO4 by Materials Project

doi:10.17188/1719847

Title: Materials Data on YbGaCoO4 by Materials Project

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Abstract

YbCoGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Yb–O bond lengths. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CoO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Co–O bond distances ranging from 1.75–2.03 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.80–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1215744

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; YbGaCoO4; Co-Ga-O-Yb

OSTI Identifier:: 1719847

DOI:: https://doi.org/10.17188/1719847

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                    The Materials Project. Materials Data on YbGaCoO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719847.

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                    The Materials Project. Materials Data on YbGaCoO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719847

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                    The Materials Project. 2020.  
"Materials Data on YbGaCoO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719847.  https://www.osti.gov/servlets/purl/1719847. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1719847,

  title        = {Materials Data on YbGaCoO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbCoGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Yb–O bond lengths. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CoO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Co–O bond distances ranging from 1.75–2.03 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.80–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedra that share corners with nine OYb3Ga tetrahedra, corners with four OGaCo3 trigonal pyramids, and edges with three equivalent OYb3Co tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Co2+ atom to form distorted OYb3Co tetrahedra that share corners with nine OYb3Ga tetrahedra, corners with four OGaCo3 trigonal pyramids, and edges with three equivalent OYb3Ga tetrahedra. In the third O2- site, O2- is bonded to three equivalent Co2+ and one Ga3+ atom to form OGaCo3 trigonal pyramids that share corners with four OYb3Ga tetrahedra, corners with six equivalent OGaCo3 trigonal pyramids, and edges with three equivalent OGa3Co trigonal pyramids. In the fourth O2- site, O2- is bonded to one Co2+ and three equivalent Ga3+ atoms to form OGa3Co trigonal pyramids that share corners with four OYb3Ga tetrahedra, corners with six equivalent OGa3Co trigonal pyramids, and edges with three equivalent OGaCo3 trigonal pyramids.},

  doi          = {10.17188/1719847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1719847

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