Materials Data on TeAs(IF2)3 by Materials Project

doi:10.17188/1268591

Title: Materials Data on TeAs(IF2)3 by Materials Project

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Abstract

AsTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.92 Å) and one longer (2.93 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.10 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and two F1- atoms. There are one shorter (3.15 Å) and one longer (3.63 Å) I–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-555034

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; TeAs(IF2)3; As-F-I-Te

OSTI Identifier:: 1268591

DOI:: https://doi.org/10.17188/1268591

Citation Formats


                    The Materials Project. Materials Data on TeAs(IF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268591.

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                    The Materials Project. Materials Data on TeAs(IF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268591

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                    The Materials Project. 2020.  
"Materials Data on TeAs(IF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268591.  https://www.osti.gov/servlets/purl/1268591. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268591,

  title        = {Materials Data on TeAs(IF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AsTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.92 Å) and one longer (2.93 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.10 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and two F1- atoms. There are one shorter (3.15 Å) and one longer (3.63 Å) I–F bond lengths. There are six 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 Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+, one Te4+, and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.},

  doi          = {10.17188/1268591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268591

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