Materials Data on TaTlO3 by Materials Project

doi:10.17188/1282981

Title: Materials Data on TaTlO3 by Materials Project

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Abstract

TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the second Tl1+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-676262

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; TaTlO3; O-Ta-Tl

OSTI Identifier:: 1282981

DOI:: https://doi.org/10.17188/1282981

Citation Formats


                    The Materials Project. Materials Data on TaTlO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282981.

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                    The Materials Project. Materials Data on TaTlO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282981

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                    The Materials Project. 2020.  
"Materials Data on TaTlO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282981.  https://www.osti.gov/servlets/purl/1282981. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282981,

  title        = {Materials Data on TaTlO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.79 Å) and two longer (2.81 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms.},

  doi          = {10.17188/1282981},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1282981

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