Materials Data on ScInO3 by Materials Project

doi:10.17188/1298383

Title: Materials Data on ScInO3 by Materials Project

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Abstract

ScInO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent InO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.00 Å) and two longer (2.14 Å) Sc–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OScIn3 tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-768358

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; ScInO3; In-O-Sc

OSTI Identifier:: 1298383

DOI:: https://doi.org/10.17188/1298383

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                    The Materials Project. Materials Data on ScInO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298383.

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                    The Materials Project. Materials Data on ScInO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298383

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                    The Materials Project. 2020.  
"Materials Data on ScInO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298383.  https://www.osti.gov/servlets/purl/1298383. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1298383,

  title        = {Materials Data on ScInO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScInO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent InO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.00 Å) and two longer (2.14 Å) Sc–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OScIn3 tetrahedra.},

  doi          = {10.17188/1298383},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298383

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