Materials Data on Ba2LaTlCu2O7 by Materials Project

doi:10.17188/1738497

Title: Materials Data on Ba2LaTlCu2O7 by Materials Project

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Abstract

Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 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 2.66–2.99 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.54 Å) La–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.50 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles rangemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1228434

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; Ba2LaTlCu2O7; Ba-Cu-La-O-Tl

OSTI Identifier:: 1738497

DOI:: https://doi.org/10.17188/1738497

Citation Formats


                    The Materials Project. Materials Data on Ba2LaTlCu2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738497.

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                    The Materials Project. Materials Data on Ba2LaTlCu2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738497

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                    The Materials Project. 2020.  
"Materials Data on Ba2LaTlCu2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738497.  https://www.osti.gov/servlets/purl/1738497. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738497,

  title        = {Materials Data on Ba2LaTlCu2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 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 2.66–2.99 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.54 Å) La–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.50 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 17–20°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.},

  doi          = {10.17188/1738497},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738497

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