Materials Data on AsSe6IF6 by Materials Project

doi:10.17188/1199598

Title: Materials Data on AsSe6IF6 by Materials Project

Dataset
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Abstract

(Se)4AsSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one AsSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the AsSe2IF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.76 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.56 Å) and two longer (3.68 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-23569

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; AsSe6IF6; As-F-I-Se

OSTI Identifier:: 1199598

DOI:: https://doi.org/10.17188/1199598

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                    The Materials Project. Materials Data on AsSe6IF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199598.

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                    The Materials Project. Materials Data on AsSe6IF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199598

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                    The Materials Project. 2020.  
"Materials Data on AsSe6IF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199598.  https://www.osti.gov/servlets/purl/1199598. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1199598,

  title        = {Materials Data on AsSe6IF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Se)4AsSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one AsSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the AsSe2IF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.76 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.56 Å) and two longer (3.68 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.},

  doi          = {10.17188/1199598},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199598

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