Materials Data on WCl5 by Materials Project

doi:10.17188/1201373

Title: Materials Data on WCl5 by Materials Project

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Abstract

WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. Inmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-27160

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; Cl-W; WCl5; crystal structure

OSTI Identifier:: 1201373

DOI:: https://doi.org/10.17188/1201373

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                    Materials Data on WCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201373.

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                    Materials Data on WCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201373

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                    2020.  
"Materials Data on WCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201373.  https://www.osti.gov/servlets/purl/1201373. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1201373,

  title        = {Materials Data on WCl5 by Materials Project},

  
  abstractNote = {WCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six WCl5 clusters. In two of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are four shorter (2.28 Å) and two longer (2.54 Å) W–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. Both Cl–W bond lengths are 2.54 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. The Cl–W bond length is 2.28 Å. In four of the WCl5 clusters, W5+ is bonded to six Cl1- atoms to form edge-sharing WCl6 octahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.},

  doi          = {10.17188/1201373},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1201373

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