Materials Data on CaGaBO4 by Materials Project

doi:10.17188/1270047

Title: Materials Data on CaGaBO4 by Materials Project

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Abstract

CaGaBO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Ga3+, and one B3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-557855

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; CaGaBO4; B-Ca-Ga-O

OSTI Identifier:: 1270047

DOI:: https://doi.org/10.17188/1270047

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                    The Materials Project. Materials Data on CaGaBO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270047.

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                    The Materials Project. Materials Data on CaGaBO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270047

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                    The Materials Project. 2020.  
"Materials Data on CaGaBO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270047.  https://www.osti.gov/servlets/purl/1270047. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270047,

  title        = {Materials Data on CaGaBO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaGaBO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Ga3+, and one B3+ atom.},

  doi          = {10.17188/1270047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270047

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