Materials Data on TlH12C4S2I3O2 by Materials Project

doi:10.17188/1685780

Title: Materials Data on TlH12C4S2I3O2 by Materials Project

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Abstract

TlC4H12S2O2I3 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TlC4H12S2O2I3 clusters. Tl1+ is bonded in a trigonal bipyramidal geometry to two equivalent O2- and three I1- atoms. Both Tl–O bond lengths are 2.56 Å. There are one shorter (2.78 Å) and two longer (2.80 Å) Tl–I bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site,more »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1202038

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; C-H-I-O-S-Tl; TlH12C4S2I3O2; crystal structure

OSTI Identifier:: 1685780

DOI:: https://doi.org/10.17188/1685780

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                    Materials Data on TlH12C4S2I3O2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685780.

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                    Materials Data on TlH12C4S2I3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685780

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                    2019.  
"Materials Data on TlH12C4S2I3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685780.  https://www.osti.gov/servlets/purl/1685780. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1685780,

  title        = {Materials Data on TlH12C4S2I3O2 by Materials Project},

  
  abstractNote = {TlC4H12S2O2I3 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TlC4H12S2O2I3 clusters. Tl1+ is bonded in a trigonal bipyramidal geometry to two equivalent O2- and three I1- atoms. Both Tl–O bond lengths are 2.56 Å. There are one shorter (2.78 Å) and two longer (2.80 Å) Tl–I bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. S2- is bonded in a distorted single-bond geometry to two C+0.50- and one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one S2- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Tl1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Tl1+ atom.},

  doi          = {10.17188/1685780},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685780

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