Materials Data on TeBrO3F5 by Materials Project

doi:10.17188/1267936

Title: Materials Data on TeBrO3F5 by Materials Project

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Abstract

TeO3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeO3BrF5 clusters. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Br5+ atom. The O–Br bond length is 2.01 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-554523

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; TeBrO3F5; Br-F-O-Te

OSTI Identifier:: 1267936

DOI:: https://doi.org/10.17188/1267936

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                    The Materials Project. Materials Data on TeBrO3F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267936.

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                    The Materials Project. Materials Data on TeBrO3F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267936

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                    The Materials Project. 2020.  
"Materials Data on TeBrO3F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267936.  https://www.osti.gov/servlets/purl/1267936. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1267936,

  title        = {Materials Data on TeBrO3F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TeO3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeO3BrF5 clusters. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Br5+ atom. The O–Br bond length is 2.01 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.},

  doi          = {10.17188/1267936},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267936

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