Materials Data on Te7WBr5O by Materials Project

doi:10.17188/1753537

Title: Materials Data on Te7WBr5O by Materials Project

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Abstract

WOBr4(Te)5Te2Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Br clusters; and two WOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te2Br cluster, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.30 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Te+0.57+ atoms. In each WOBr4 ribbon, W3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and one longer (1.98 Å) W–O bond length. There are two shorter (2.56 Å) and two longer (2.57 Å) W–Br bond lengths. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1198792

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; Te7WBr5O; Br-O-Te-W

OSTI Identifier:: 1753537

DOI:: https://doi.org/10.17188/1753537

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                    The Materials Project. Materials Data on Te7WBr5O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753537.

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                    The Materials Project. Materials Data on Te7WBr5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1753537

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                    The Materials Project. 2020.  
"Materials Data on Te7WBr5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1753537.  https://www.osti.gov/servlets/purl/1753537. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1753537,

  title        = {Materials Data on Te7WBr5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WOBr4(Te)5Te2Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Br clusters; and two WOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te2Br cluster, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.30 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Te+0.57+ atoms. In each WOBr4 ribbon, W3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and one longer (1.98 Å) W–O bond length. There are two shorter (2.56 Å) and two longer (2.57 Å) W–Br bond lengths. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W3+ atom.},

  doi          = {10.17188/1753537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753537

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