Materials Data on YCoO3 (SG:62) by Materials Project

doi:10.17188/1206876

Title: Materials Data on YCoO3 (SG:62) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Fri Apr 22 00:00:00 EDT 2016

Other Number(s):: mp-34710

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; Co1 O3 Y1; Co-O-Y; ; electronic bandstructure

OSTI Identifier:: 1206876

DOI:: https://doi.org/10.17188/1206876

Citation Formats


                    The Materials Project. Materials Data on YCoO3 (SG:62) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1206876.

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                    The Materials Project. Materials Data on YCoO3 (SG:62) by Materials Project.  United States.  doi:https://doi.org/10.17188/1206876

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                    The Materials Project. 2016.  
"Materials Data on YCoO3 (SG:62) by Materials Project".  United States.  doi:https://doi.org/10.17188/1206876.  https://www.osti.gov/servlets/purl/1206876. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1206876,

  title        = {Materials Data on YCoO3 (SG:62) by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1206876},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Apr 22 00:00:00 EDT 2016},

  month        = {Fri Apr 22 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1206876

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Materials Data on YCoO3 (SG:62) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on YCoO3 (SG:62) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on YCoO3 by Materials Project

Dataset The Materials Project

YCoO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.69 Å) Y–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shortermore »« less
Materials Data on YCoO3 by Materials Project

Dataset The Materials Project

YCoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.30 Å) and two longer (2.80 Å) Y–O bond lengths. Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There is two shorter (1.86 Å) and three longer (2.10 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and three equivalent Co3+ atoms. In the second O2- site,more »« less
Materials Data on YCoO3 by Materials Project

Dataset The Materials Project

YCoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent CoO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent CoO5 trigonal bipyramids, edges withmore »« less

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