Materials Data on TeO3 by Materials Project

doi:10.17188/1750624

Title: Materials Data on TeO3 by Materials Project

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Abstract

TeO3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. All Te–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.

Publication Date:: Sat May 09 04:00:00 UTC 2020

Other Number(s):: mp-1101301

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Te; TeO3; crystal structure

OSTI Identifier:: 1750624

DOI:: https://doi.org/10.17188/1750624

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                    Materials Data on TeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750624.

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                    Materials Data on TeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750624

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                    2020.  
"Materials Data on TeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750624.  https://www.osti.gov/servlets/purl/1750624. Pub date:Sat May 09 04:00:00 UTC 2020

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@article{osti_1750624,

  title        = {Materials Data on TeO3 by Materials Project},

  
  abstractNote = {TeO3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. All Te–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.},

  doi          = {10.17188/1750624},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 04:00:00 UTC 2020},

  month        = {Sat May 09 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1750624

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Materials Data on TeO3 by Materials Project

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TeO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.95 Å) and two longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.
Materials Data on TeO3 by Materials Project

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TeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Te6+ is bonded to six equivalent O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms.
Materials Data on TeO3 by Materials Project

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TeO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to five O2- atoms to form corner-sharing TeO5 trigonal bipyramids. There is two shorter (1.80 Å) and three longer (2.18 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te6+ atoms.
Materials Data on TeO3 by Materials Project

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TeO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to five O2- atoms to form corner-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.80–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Te6+ atoms. In the third O2- site, O2- is bondedmore »« less
Materials Data on TeO3 by Materials Project

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TeO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in amore »« less

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