Materials Data on TlH6C3S3(O4F3)3 by Materials Project
Abstract
TlH6(SO4)3(CF3)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twenty-four fluoroform molecules and two TlH6(SO4)3 sheets oriented in the (1, 0, 0) direction. In each TlH6(SO4)3 sheet, Tl1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.31 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198235
- 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; TlH6C3S3(O4F3)3; C-F-H-O-S-Tl
- OSTI Identifier:
- 1707353
- DOI:
- https://doi.org/10.17188/1707353
Citation Formats
The Materials Project. Materials Data on TlH6C3S3(O4F3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1707353.
The Materials Project. Materials Data on TlH6C3S3(O4F3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1707353
The Materials Project. 2020.
"Materials Data on TlH6C3S3(O4F3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1707353. https://www.osti.gov/servlets/purl/1707353. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707353,
title = {Materials Data on TlH6C3S3(O4F3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlH6(SO4)3(CF3)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twenty-four fluoroform molecules and two TlH6(SO4)3 sheets oriented in the (1, 0, 0) direction. In each TlH6(SO4)3 sheet, Tl1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.31 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth 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 S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.49 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and one S+4.67+ atom.},
doi = {10.17188/1707353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}