Materials Data on BaTlCuO4 by Materials Project

doi:10.17188/1318336

Title: Materials Data on BaTlCuO4 by Materials Project

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Abstract

BaCuTlO4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.02–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.

Authors:: The Materials Project

Publication Date:: Tue Sep 30 00:00:00 EDT 2014

Other Number(s):: mvc-11834

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; BaTlCuO4; Ba-Cu-O-Tl

OSTI Identifier:: 1318336

DOI:: https://doi.org/10.17188/1318336

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                    The Materials Project. Materials Data on BaTlCuO4 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1318336.

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                    The Materials Project. Materials Data on BaTlCuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318336

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                    The Materials Project. 2014.  
"Materials Data on BaTlCuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318336.  https://www.osti.gov/servlets/purl/1318336. Pub date:Tue Sep 30 00:00:00 EDT 2014

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@article{osti_1318336,

  title        = {Materials Data on BaTlCuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCuTlO4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.02–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.},

  doi          = {10.17188/1318336},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Sep 30 00:00:00 EDT 2014},

  month        = {Tue Sep 30 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1318336

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