Materials Data on TeAs(ClF2)3 by Materials Project

doi:10.17188/1269289

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

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Abstract

AsTe(ClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AsTe(ClF2)3 ribbons oriented in the (0, 0, 1) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. Te4+ is bonded in a 5-coordinate geometry to three Cl1- and two F1- atoms. There are a spread of Te–Cl bond distances ranging from 2.30–2.32 Å. There are one shorter (2.70 Å) and one longer (2.72 Å) Te–F bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-556325

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(ClF2)3; As-Cl-F-Te

OSTI Identifier:: 1269289

DOI:: https://doi.org/10.17188/1269289

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                    The Materials Project. Materials Data on TeAs(ClF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269289.

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                    The Materials Project. Materials Data on TeAs(ClF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269289

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                    The Materials Project. 2020.  
"Materials Data on TeAs(ClF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269289.  https://www.osti.gov/servlets/purl/1269289. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269289,

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

  author       = {The Materials Project},

  abstractNote = {AsTe(ClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AsTe(ClF2)3 ribbons oriented in the (0, 0, 1) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. Te4+ is bonded in a 5-coordinate geometry to three Cl1- and two F1- atoms. There are a spread of Te–Cl bond distances ranging from 2.30–2.32 Å. There are one shorter (2.70 Å) and one longer (2.72 Å) Te–F bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ 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+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom.},

  doi          = {10.17188/1269289},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269289

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