Materials Data on TeI4 by Materials Project

doi:10.17188/1281044

Title: Materials Data on TeI4 by Materials Project

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Abstract

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. There are a spread of Te–I bond distances ranging from 2.79–3.32 Å. In the fourth 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 2.81–3.25 Å. There are sixteen 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-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-651155

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:: 1281044

DOI:: https://doi.org/10.17188/1281044

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                    The Materials Project. Materials Data on TeI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281044.

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                    The Materials Project. Materials Data on TeI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281044

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                    The Materials Project. 2020.  
"Materials Data on TeI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281044.  https://www.osti.gov/servlets/purl/1281044. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281044,

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

  author       = {The Materials Project},

  abstractNote = {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. There are a spread of Te–I bond distances ranging from 2.79–3.32 Å. In the fourth 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 2.81–3.25 Å. There are sixteen 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 single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. 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 distorted water-like geometry to two Te4+ atoms. 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 single-bond geometry to one Te4+ atom. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifteenth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the sixteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.},

  doi          = {10.17188/1281044},

  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/10.17188/1281044

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