Materials Data on Te15W2(Br6O)2 by Materials Project

doi:10.17188/1716860

Title: Materials Data on Te15W2(Br6O)2 by Materials Project

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Abstract

(WOBr4)2(Te)9(Te2Br)2(TeBr)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of nine tellurium molecules; one Te2Br ribbon oriented in the (1, 0, 0) direction; one TeBr ribbon oriented in the (1, 0, 0) direction; and one WOBr4 ribbon oriented in the (1, 0, 0) direction. In the Te2Br ribbon, there are four inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.10 Å. In the second Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.14 Å. In the third Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Te–Br bond lengths. In the fourth Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the second Br1- site, Br1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1217490

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; Te15W2(Br6O)2; Br-O-Te-W

OSTI Identifier:: 1716860

DOI:: https://doi.org/10.17188/1716860

Citation Formats


                    The Materials Project. Materials Data on Te15W2(Br6O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716860.

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                    The Materials Project. Materials Data on Te15W2(Br6O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716860

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                    The Materials Project. 2020.  
"Materials Data on Te15W2(Br6O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716860.  https://www.osti.gov/servlets/purl/1716860. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1716860,

  title        = {Materials Data on Te15W2(Br6O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(WOBr4)2(Te)9(Te2Br)2(TeBr)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of nine tellurium molecules; one Te2Br ribbon oriented in the (1, 0, 0) direction; one TeBr ribbon oriented in the (1, 0, 0) direction; and one WOBr4 ribbon oriented in the (1, 0, 0) direction. In the Te2Br ribbon, there are four inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.10 Å. In the second Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 3.14 Å. In the third Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Te–Br bond lengths. In the fourth Te+0.40+ site, Te+0.40+ is bonded in a distorted L-shaped geometry to two Br1- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Te+0.40+ atoms. In the TeBr ribbon, there are two inequivalent Te+0.40+ sites. In the first Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Te–Br bond lengths. In the second Te+0.40+ site, Te+0.40+ is bonded in an L-shaped geometry to two Br1- atoms. Both Te–Br bond lengths are 2.95 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.40+ atoms. In the WOBr4 ribbon, there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.86 Å) and one longer (2.10 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.56–2.58 Å. In the second W5+ site, W5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.85 Å) and one longer (2.12 Å) W–O bond length. There are a spread of W–Br bond distances ranging from 2.54–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W5+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one W5+ atom.},

  doi          = {10.17188/1716860},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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