Materials Data on TeH3CCl3 by Materials Project

doi:10.17188/1291514

Title: Materials Data on TeH3CCl3 by Materials Project

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Abstract

CH3TeCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CH3TeCl3 ribbons oriented in the (0, 1, 0) direction. C2+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. Te2- is bonded to one C2+ and four Cl1- atoms to form distorted corner-sharing TeCCl4 square pyramids. There are a spread of Te–Cl bond distances ranging from 2.40–2.82 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry tomore » one Te2- atom.« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-759866

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; TeH3CCl3; C-Cl-H-Te

OSTI Identifier:: 1291514

DOI:: https://doi.org/10.17188/1291514

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                    The Materials Project. Materials Data on TeH3CCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291514.

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                    The Materials Project. Materials Data on TeH3CCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291514

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                    The Materials Project. 2020.  
"Materials Data on TeH3CCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291514.  https://www.osti.gov/servlets/purl/1291514. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1291514,

  title        = {Materials Data on TeH3CCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3TeCl3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CH3TeCl3 ribbons oriented in the (0, 1, 0) direction. C2+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. Te2- is bonded to one C2+ and four Cl1- atoms to form distorted corner-sharing TeCCl4 square pyramids. There are a spread of Te–Cl bond distances ranging from 2.40–2.82 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.},

  doi          = {10.17188/1291514},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291514

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