Materials Data on BaGa2B2O7 by Materials Project

doi:10.17188/1271701

Title: Materials Data on BaGa2B2O7 by Materials Project

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Abstract

BaGa2B2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.77 Å) and two longer (3.20 Å) Ba–O bond lengths. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one B3+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-560870

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; BaGa2B2O7; B-Ba-Ga-O

OSTI Identifier:: 1271701

DOI:: https://doi.org/10.17188/1271701

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                    The Materials Project. Materials Data on BaGa2B2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271701.

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                    The Materials Project. Materials Data on BaGa2B2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271701

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                    The Materials Project. 2020.  
"Materials Data on BaGa2B2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271701.  https://www.osti.gov/servlets/purl/1271701. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1271701,

  title        = {Materials Data on BaGa2B2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaGa2B2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.77 Å) and two longer (3.20 Å) Ba–O bond lengths. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one B3+ atom.},

  doi          = {10.17188/1271701},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271701

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