Materials Data on CaO2 by Materials Project

doi:10.17188/1759269

Title: Materials Data on CaO2 by Materials Project

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Abstract

CaO2 is Fluorite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1095665

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; CaO2; Ca-O

OSTI Identifier:: 1759269

DOI:: https://doi.org/10.17188/1759269

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                    The Materials Project. Materials Data on CaO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759269.

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                    The Materials Project. Materials Data on CaO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759269

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                    The Materials Project. 2020.  
"Materials Data on CaO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759269.  https://www.osti.gov/servlets/purl/1759269. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759269,

  title        = {Materials Data on CaO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaO2 is Fluorite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.},

  doi          = {10.17188/1759269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759269

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