Materials Data on ScTiO3 by Materials Project

doi:10.17188/1289242

Title: Materials Data on ScTiO3 by Materials Project

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Abstract

ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-754092

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; ScTiO3; O-Sc-Ti

OSTI Identifier:: 1289242

DOI:: https://doi.org/10.17188/1289242

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                    The Materials Project. Materials Data on ScTiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289242.

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                    The Materials Project. Materials Data on ScTiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289242

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                    The Materials Project. 2020.  
"Materials Data on ScTiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289242.  https://www.osti.gov/servlets/purl/1289242. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1289242,

  title        = {Materials Data on ScTiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1289242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289242

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