Materials Data on MgGaBO4 by Materials Project

doi:10.17188/1656421

Title: Materials Data on MgGaBO4 by Materials Project

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Abstract

GaMgBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent GaO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.98–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form OMgGa3 tetrahedra that share corners with seven OMg2GaB tetrahedra and edges with two equivalent OMgGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210623

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; MgGaBO4; B-Ga-Mg-O

OSTI Identifier:: 1656421

DOI:: https://doi.org/10.17188/1656421

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                    The Materials Project. Materials Data on MgGaBO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656421.

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                    The Materials Project. Materials Data on MgGaBO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656421

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                    The Materials Project. 2020.  
"Materials Data on MgGaBO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656421.  https://www.osti.gov/servlets/purl/1656421. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1656421,

  title        = {Materials Data on MgGaBO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaMgBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent GaO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.98–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form OMgGa3 tetrahedra that share corners with seven OMg2GaB tetrahedra and edges with two equivalent OMgGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mg2+, one Ga3+, and one B3+ atom to form distorted corner-sharing OMg2GaB tetrahedra.},

  doi          = {10.17188/1656421},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1656421

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