Materials Data on TeH12(Cl2O3)2 by Materials Project

doi:10.17188/1286463

Title: Materials Data on TeH12(Cl2O3)2 by Materials Project

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Abstract

(H2O)2H7O3HTeOCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight water molecules, four H7O3 clusters, and four HTeOCl4 clusters. In each H7O3 cluster, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.31 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-707765

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; TeH12(Cl2O3)2; Cl-H-O-Te

OSTI Identifier:: 1286463

DOI:: https://doi.org/10.17188/1286463

Citation Formats


                    The Materials Project. Materials Data on TeH12(Cl2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286463.

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                    The Materials Project. Materials Data on TeH12(Cl2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286463

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                    The Materials Project. 2020.  
"Materials Data on TeH12(Cl2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286463.  https://www.osti.gov/servlets/purl/1286463. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286463,

  title        = {Materials Data on TeH12(Cl2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(H2O)2H7O3HTeOCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight water molecules, four H7O3 clusters, and four HTeOCl4 clusters. In each H7O3 cluster, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.31 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In each HTeOCl4 cluster, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. Te4+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–Cl bond distances ranging from 2.47–2.60 Å. O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.},

  doi          = {10.17188/1286463},

  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/10.17188/1286463

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