Materials Data on Ba2La2TlCu2O9 by Materials Project

doi:10.17188/1759302

Title: Materials Data on Ba2La2TlCu2O9 by Materials Project

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Abstract

Ba2La2Cu2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. Cu+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.92 Å) and one longer (2.35 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.71 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1214673

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; Ba2La2TlCu2O9; Ba-Cu-La-O-Tl

OSTI Identifier:: 1759302

DOI:: https://doi.org/10.17188/1759302

Citation Formats


                    The Materials Project. Materials Data on Ba2La2TlCu2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759302.

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                    The Materials Project. Materials Data on Ba2La2TlCu2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759302

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                    The Materials Project. 2020.  
"Materials Data on Ba2La2TlCu2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759302.  https://www.osti.gov/servlets/purl/1759302. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759302,

  title        = {Materials Data on Ba2La2TlCu2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2La2Cu2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. Cu+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.92 Å) and one longer (2.35 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.71 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.50+ atoms.},

  doi          = {10.17188/1759302},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759302

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