Materials Data on Ca(CoO2)4 by Materials Project

doi:10.17188/1318474

Title: Materials Data on Ca(CoO2)4 by Materials Project

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Abstract

Ca(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.52–2.81 Å. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.94 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are amore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mvc-12181

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; Ca(CoO2)4; Ca-Co-O

OSTI Identifier:: 1318474

DOI:: https://doi.org/10.17188/1318474

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                    The Materials Project. Materials Data on Ca(CoO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318474.

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                    The Materials Project. Materials Data on Ca(CoO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318474

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                    The Materials Project. 2020.  
"Materials Data on Ca(CoO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318474.  https://www.osti.gov/servlets/purl/1318474. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1318474,

  title        = {Materials Data on Ca(CoO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.52–2.81 Å. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.77–1.94 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Co+3.50+ atoms.},

  doi          = {10.17188/1318474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1318474

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Materials Data on Ca(CoO2)4 by Materials Project

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