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Title: Materials Data on TlH12C4S2I3O2 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1202038
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlH12C4S2I3O2; C-H-I-O-S-Tl
OSTI Identifier:
1685780
DOI:
https://doi.org/10.17188/1685780

Citation Formats

The Materials Project. Materials Data on TlH12C4S2I3O2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685780.
The Materials Project. Materials Data on TlH12C4S2I3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1685780
The Materials Project. 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:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685780,
title = {Materials Data on TlH12C4S2I3O2 by Materials Project},
author = {The 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}
}