Materials Data on Cd(W3Br7)2 by Materials Project

doi:10.17188/1203128

Title: Materials Data on Cd(W3Br7)2 by Materials Project

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Abstract

Cd(W3Br7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CdBr6 octahedra and edges with four equivalent WBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–Br bond distances ranging from 2.64–2.66 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent WBr5 square pyramids. All Cd–Br bond lengths are 2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

Publication Date:: 2020-04-29

Other Number(s):: mp-29052

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-Cd-W; Cd(W3Br7)2; crystal structure

OSTI Identifier:: 1203128

DOI:: https://doi.org/10.17188/1203128

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                    Materials Data on Cd(W3Br7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203128.

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                    Materials Data on Cd(W3Br7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203128

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                    2020.  
"Materials Data on Cd(W3Br7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203128.  https://www.osti.gov/servlets/purl/1203128. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1203128,

  title        = {Materials Data on Cd(W3Br7)2 by Materials Project},

  
  abstractNote = {Cd(W3Br7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CdBr6 octahedra and edges with four equivalent WBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–Br bond distances ranging from 2.64–2.66 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent WBr5 square pyramids. All Cd–Br bond lengths are 2.86 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.},

  doi          = {10.17188/1203128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1203128

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