Materials Data on ScGaO3 by Materials Project

doi:10.17188/1289276

Title: Materials Data on ScGaO3 by Materials Project

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Abstract

ScGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.16 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ScO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.92 Å) and two longer (1.97 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sc3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OSc3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-754165

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; ScGaO3; Ga-O-Sc

OSTI Identifier:: 1289276

DOI:: https://doi.org/10.17188/1289276

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                    The Materials Project. Materials Data on ScGaO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289276.

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                    The Materials Project. Materials Data on ScGaO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289276

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                    The Materials Project. 2020.  
"Materials Data on ScGaO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289276.  https://www.osti.gov/servlets/purl/1289276. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1289276,

  title        = {Materials Data on ScGaO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent ScO6 octahedra. All Sc–O bond lengths are 2.16 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ScO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.92 Å) and two longer (1.97 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sc3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OSc3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.},

  doi          = {10.17188/1289276},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289276

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