Materials Data on CaBO3 by Materials Project

doi:10.17188/1729970

Title: Materials Data on CaBO3 by Materials Project

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Abstract

CaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one B atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1189809

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ca-O; CaBO3; crystal structure

OSTI Identifier:: 1729970

DOI:: https://doi.org/10.17188/1729970

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                    Materials Data on CaBO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729970.

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                    Materials Data on CaBO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729970

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                    2020.  
"Materials Data on CaBO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729970.  https://www.osti.gov/servlets/purl/1729970. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1729970,

  title        = {Materials Data on CaBO3 by Materials Project},

  
  abstractNote = {CaBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one B atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom.},

  doi          = {10.17188/1729970},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1729970

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