Materials Data on TlW3Br7 by Materials Project

doi:10.17188/1263255

Title: Materials Data on TlW3Br7 by Materials Project

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Abstract

W3TlBr7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are fourmore »« less

Authors:: The Materials Project

Publication Date:: Tue Sep 23 00:00:00 EDT 2014

Other Number(s):: mp-530709

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; TlW3Br7; Br-Tl-W

OSTI Identifier:: 1263255

DOI:: https://doi.org/10.17188/1263255

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                    The Materials Project. Materials Data on TlW3Br7 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1263255.

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                    The Materials Project. Materials Data on TlW3Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263255

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                    The Materials Project. 2014.  
"Materials Data on TlW3Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263255.  https://www.osti.gov/servlets/purl/1263255. Pub date:Tue Sep 23 00:00:00 EDT 2014

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@article{osti_1263255,

  title        = {Materials Data on TlW3Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W3TlBr7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.62 Å) Tl–Br bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.62 Å) Tl–Br bond lengths. In the third Tl1+ site, Tl1+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of Tl–Br bond distances ranging from 3.37–3.52 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Tl1+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one W2+ and two Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one W2+ and two Tl1+ atoms.},

  doi          = {10.17188/1263255},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Sep 23 00:00:00 EDT 2014},

  month        = {Tue Sep 23 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1263255

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