Materials Data on Ta2Te2O9 by Materials Project

doi:10.17188/1205912

Title: Materials Data on Ta2Te2O9 by Materials Project

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Abstract

Ta2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 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 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-3180

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; Ta2Te2O9; O-Ta-Te

OSTI Identifier:: 1205912

DOI:: https://doi.org/10.17188/1205912

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                    The Materials Project. Materials Data on Ta2Te2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205912.

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                    The Materials Project. Materials Data on Ta2Te2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205912

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                    The Materials Project. 2020.  
"Materials Data on Ta2Te2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205912.  https://www.osti.gov/servlets/purl/1205912. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1205912,

  title        = {Materials Data on Ta2Te2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 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 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.},

  doi          = {10.17188/1205912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1205912

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