Materials Data on BaLaGa3O7 by Materials Project

doi:10.17188/1711924

Title: Materials Data on BaLaGa3O7 by Materials Project

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Abstract

BaLaGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms tomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1227901

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; BaLaGa3O7; Ba-Ga-La-O

OSTI Identifier:: 1711924

DOI:: https://doi.org/10.17188/1711924

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                    The Materials Project. Materials Data on BaLaGa3O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711924.

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                    The Materials Project. Materials Data on BaLaGa3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711924

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                    The Materials Project. 2019.  
"Materials Data on BaLaGa3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711924.  https://www.osti.gov/servlets/purl/1711924. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1711924,

  title        = {Materials Data on BaLaGa3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ga2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+, two equivalent La3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OBaLa2Ga tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one La3+, and two Ga3+ atoms.},

  doi          = {10.17188/1711924},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1711924

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