Materials Data on TeH6S(NO5)2 by Materials Project

doi:10.17188/1752775

Title: Materials Data on TeH6S(NO5)2 by Materials Project

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Abstract

N2Te(OH)6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four Te(OH)6 clusters. In two of the Te(OH)6 clusters, there are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. The O–H bond length is 0.99 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In two of the Te(OH)6 clusters, there are three inequivalent H1+ sites. In the first H1+ site, H1+more »« less

Publication Date:: 2019-04-17

Other Number(s):: mp-1208940

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; H-N-O-S-Te; TeH6S(NO5)2

OSTI Identifier:: 1752775

DOI:: https://doi.org/10.17188/1752775

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                    Materials Data on TeH6S(NO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1752775.

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                    Materials Data on TeH6S(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752775

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                    2019.  
"Materials Data on TeH6S(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752775.  https://www.osti.gov/servlets/purl/1752775. Pub date:Wed Apr 17 20:00:00 EDT 2019

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@article{osti_1752775,

  title        = {Materials Data on TeH6S(NO5)2 by Materials Project},

  
  abstractNote = {N2Te(OH)6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four Te(OH)6 clusters. In two of the Te(OH)6 clusters, there are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. The O–H bond length is 0.99 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In two of the Te(OH)6 clusters, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom.},

  doi          = {10.17188/1752775},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752775

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