Materials Data on WBr2 by Materials Project

doi:10.17188/1203971

Title: Materials Data on WBr2 by Materials Project

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Abstract

WBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.71 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.66 Å) W–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-29498

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; WBr2; Br-W

OSTI Identifier:: 1203971

DOI:: https://doi.org/10.17188/1203971

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                    The Materials Project. Materials Data on WBr2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203971.

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                    The Materials Project. Materials Data on WBr2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203971

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                    The Materials Project. 2020.  
"Materials Data on WBr2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203971.  https://www.osti.gov/servlets/purl/1203971. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1203971,

  title        = {Materials Data on WBr2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two WBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are four shorter (2.65 Å) and one longer (2.71 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.66 Å) W–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one W2+ atom.},

  doi          = {10.17188/1203971},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203971

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