Materials Data on LaTlO3 by Materials Project

doi:10.17188/1203632

Title: Materials Data on LaTlO3 by Materials Project

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Abstract

LaTlO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.74 Å. Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are three shorter (2.29 Å) and three longer (2.61 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded to three equivalent La3+ and three equivalent Tl3+ atoms to form OLa3Tl3 octahedra that share corners with six equivalent OLaTl3 tetrahedra, edges with six equivalent OLa3Tl3 octahedra, and edges with three equivalent OLaTl3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three equivalent Tl3+ atoms to form distorted OLaTl3 tetrahedra that share corners with six equivalent OLa3Tl3 octahedra, corners with six equivalent OLaTl3 tetrahedra, and edges with three equivalent OLa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 15–54°.

Authors:: The Materials Project

Publication Date:: 2019-06-06

Other Number(s):: mp-29257

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; LaTlO3; La-O-Tl

OSTI Identifier:: 1203632

DOI:: https://doi.org/10.17188/1203632

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                    The Materials Project. Materials Data on LaTlO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1203632.

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                    The Materials Project. Materials Data on LaTlO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203632

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                    The Materials Project. 2019.  
"Materials Data on LaTlO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203632.  https://www.osti.gov/servlets/purl/1203632. Pub date:Thu Jun 06 00:00:00 EDT 2019

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@article{osti_1203632,

  title        = {Materials Data on LaTlO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaTlO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.74 Å. Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are three shorter (2.29 Å) and three longer (2.61 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded to three equivalent La3+ and three equivalent Tl3+ atoms to form OLa3Tl3 octahedra that share corners with six equivalent OLaTl3 tetrahedra, edges with six equivalent OLa3Tl3 octahedra, and edges with three equivalent OLaTl3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three equivalent Tl3+ atoms to form distorted OLaTl3 tetrahedra that share corners with six equivalent OLa3Tl3 octahedra, corners with six equivalent OLaTl3 tetrahedra, and edges with three equivalent OLa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 15–54°.},

  doi          = {10.17188/1203632},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1203632

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