Materials Data on TeI4 by Materials Project

doi:10.17188/1275984

Title: Materials Data on TeI4 by Materials Project

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Abstract

TeI4 is High Pressure Cadmuum Telluride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeI4 clusters. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.28 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-570884

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; TeI4; I-Te

OSTI Identifier:: 1275984

DOI:: https://doi.org/10.17188/1275984

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                    The Materials Project. Materials Data on TeI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275984.

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                    The Materials Project. Materials Data on TeI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275984

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                    The Materials Project. 2020.  
"Materials Data on TeI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275984.  https://www.osti.gov/servlets/purl/1275984. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1275984,

  title        = {Materials Data on TeI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TeI4 is High Pressure Cadmuum Telluride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeI4 clusters. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.28 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms.},

  doi          = {10.17188/1275984},

  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/10.17188/1275984

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Materials Data on TeI4 by Materials Project

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TeI4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeI4 clusters. there are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.27 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. Theremore »« less
Materials Data on TeI4 by Materials Project

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TeI4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two TeI4 clusters. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.28 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.27 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. Theremore »« less
Materials Data on TeI4 by Materials Project

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TeI4 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four TeI4 clusters. Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Te4+ atoms.
Materials Data on TeI4 by Materials Project

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TeI4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four diiodine molecules and one Te3I8 ribbon oriented in the (1, 0, 0) direction. In the Te3I8 ribbon, there are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.77–3.76 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.27 Å. In themore »« less
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TeI4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two TeI4 ribbons oriented in the (0, 1, 0) direction. Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are two shorter (2.88 Å) and four longer (3.07 Å) Te–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Te4+ atoms.

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