Materials Data on Ca(BO5)2 by Materials Project

doi:10.17188/1728890

Title: Materials Data on Ca(BO5)2 by Materials Project

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Abstract

Ca(BO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1192801

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(BO5)2; B-Ca-O

OSTI Identifier:: 1728890

DOI:: https://doi.org/10.17188/1728890

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                    The Materials Project. Materials Data on Ca(BO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728890.

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                    The Materials Project. Materials Data on Ca(BO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728890

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                    The Materials Project. 2019.  
"Materials Data on Ca(BO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728890.  https://www.osti.gov/servlets/purl/1728890. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1728890,

  title        = {Materials Data on Ca(BO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(BO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms.},

  doi          = {10.17188/1728890},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1728890

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