Materials Data on ScTlO3 by Materials Project

doi:10.17188/1288553

Title: Materials Data on ScTlO3 by Materials Project

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Abstract

ScTlO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (2.11 Å) and two longer (2.19 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. Tl3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OSc2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-752429

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; ScTlO3; O-Sc-Tl

OSTI Identifier:: 1288553

DOI:: https://doi.org/10.17188/1288553

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                    The Materials Project. Materials Data on ScTlO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288553.

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                    The Materials Project. Materials Data on ScTlO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288553

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                    The Materials Project. 2020.  
"Materials Data on ScTlO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288553.  https://www.osti.gov/servlets/purl/1288553. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288553,

  title        = {Materials Data on ScTlO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScTlO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (2.11 Å) and two longer (2.19 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. Tl3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OSc2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms.},

  doi          = {10.17188/1288553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288553

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