Materials Data on BaYCo4O7 by Materials Project

doi:10.17188/1691126

Title: Materials Data on BaYCo4O7 by Materials Project

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Abstract

YBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.96–2.02 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1192423

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; BaYCo4O7; Ba-Co-O-Y

OSTI Identifier:: 1691126

DOI:: https://doi.org/10.17188/1691126

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                    The Materials Project. Materials Data on BaYCo4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691126.

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                    The Materials Project. Materials Data on BaYCo4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691126

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                    The Materials Project. 2020.  
"Materials Data on BaYCo4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691126.  https://www.osti.gov/servlets/purl/1691126. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1691126,

  title        = {Materials Data on BaYCo4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.32 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.96–2.02 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Co–O bond distances ranging from 1.95–2.01 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Y3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYCo2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.},

  doi          = {10.17188/1691126},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1691126

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