Materials Data on W2Br5 by Materials Project

doi:10.17188/1729296

Title: Materials Data on W2Br5 by Materials Project

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Abstract

W2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W2Br5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.74 Å. In the second W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the third W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the fourth W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.58–2.85 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the second Br1- site, Br1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1197907

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; W2Br5; Br-W

OSTI Identifier:: 1729296

DOI:: https://doi.org/10.17188/1729296

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                    The Materials Project. Materials Data on W2Br5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729296.

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                    The Materials Project. Materials Data on W2Br5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729296

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                    The Materials Project. 2020.  
"Materials Data on W2Br5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729296.  https://www.osti.gov/servlets/purl/1729296. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1729296,

  title        = {Materials Data on W2Br5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one W2Br5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.52–2.74 Å. In the second W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the third W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.72 Å. In the fourth W+2.50+ site, W+2.50+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.58–2.85 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one W+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to two W+2.50+ atoms. In the eighth Br1- site, Br1- is bonded in a water-like geometry to two equivalent W+2.50+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+2.50+ atoms. In the tenth Br1- site, Br1- is bonded in a 4-coordinate geometry to two W+2.50+ atoms.},

  doi          = {10.17188/1729296},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1729296

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