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Title: Materials Data on Tl2CuH12(SO7)2 by Materials Project

Abstract

CuTl2H12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.48 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-24196
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; Tl2CuH12(SO7)2; Cu-H-O-S-Tl
OSTI Identifier:
1199967
DOI:
https://doi.org/10.17188/1199967

Citation Formats

The Materials Project. Materials Data on Tl2CuH12(SO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199967.
The Materials Project. Materials Data on Tl2CuH12(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199967
The Materials Project. 2020. "Materials Data on Tl2CuH12(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199967. https://www.osti.gov/servlets/purl/1199967. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199967,
title = {Materials Data on Tl2CuH12(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTl2H12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.48 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+, one Tl1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one S6+ atom.},
doi = {10.17188/1199967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}