Materials Data on CaBO3 by Materials Project

doi:10.17188/1759635

Title: Materials Data on CaBO3 by Materials Project

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Abstract

CaBO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent Ca and one B atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1084760

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; CaBO3; B-Ca-O

OSTI Identifier:: 1759635

DOI:: https://doi.org/10.17188/1759635

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                    The Materials Project. Materials Data on CaBO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759635.

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                    The Materials Project. Materials Data on CaBO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759635

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                    The Materials Project. 2020.  
"Materials Data on CaBO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759635.  https://www.osti.gov/servlets/purl/1759635. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759635,

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

  author       = {The Materials Project},

  abstractNote = {CaBO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent Ca and one B atom.},

  doi          = {10.17188/1759635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759635

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