Materials Data on Te3H9Br13O4 by Materials Project

doi:10.17188/1680863

Title: Materials Data on Te3H9Br13O4 by Materials Project

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Abstract

H9O4Te3Br13 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen tetrahydrate molecule and one Te3Br13 cluster. In the Te3Br13 cluster, there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.13 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.10 Å. In the third Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.56–3.05 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in amore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1217500

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; Br-H-O-Te; Te3H9Br13O4; crystal structure

OSTI Identifier:: 1680863

DOI:: https://doi.org/10.17188/1680863

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                    Materials Data on Te3H9Br13O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680863.

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                    Materials Data on Te3H9Br13O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680863

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                    2020.  
"Materials Data on Te3H9Br13O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680863.  https://www.osti.gov/servlets/purl/1680863. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1680863,

  title        = {Materials Data on Te3H9Br13O4 by Materials Project},

  
  abstractNote = {H9O4Te3Br13 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen tetrahydrate molecule and one Te3Br13 cluster. In the Te3Br13 cluster, there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.13 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.55–3.10 Å. In the third Te4+ site, Te4+ is bonded to six Br1- atoms to form edge-sharing TeBr6 octahedra. There are a spread of Te–Br bond distances ranging from 2.56–3.05 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Te4+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.},

  doi          = {10.17188/1680863},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1680863

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