Materials Data on AsSe3(ClF2)3 by Materials Project

doi:10.17188/1199602

Title: Materials Data on AsSe3(ClF2)3 by Materials Project

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Abstract

SeAsF6SeClSeCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloroselenurane molecules, four selenium molecules, four selenium dichloride molecules, and four AsF6 clusters. In each AsF6 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.

Publication Date:: Fri May 01 04:00:00 UTC 2020

Other Number(s):: mp-23575

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; As-Cl-F-Se; AsSe3(ClF2)3; crystal structure

OSTI Identifier:: 1199602

DOI:: https://doi.org/10.17188/1199602

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                    Materials Data on AsSe3(ClF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199602.

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                    Materials Data on AsSe3(ClF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199602

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                    2020.  
"Materials Data on AsSe3(ClF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199602.  https://www.osti.gov/servlets/purl/1199602. Pub date:Fri May 01 04:00:00 UTC 2020

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@article{osti_1199602,

  title        = {Materials Data on AsSe3(ClF2)3 by Materials Project},

  
  abstractNote = {SeAsF6SeClSeCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloroselenurane molecules, four selenium molecules, four selenium dichloride molecules, and four AsF6 clusters. In each AsF6 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.},

  doi          = {10.17188/1199602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 04:00:00 UTC 2020},

  month        = {Fri May 01 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1199602

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