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Title: Materials Data on TlCuHSO5 by Materials Project

Abstract

CuTlHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and onemore » S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690725
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; TlCuHSO5; Cu-H-O-S-Tl
OSTI Identifier:
1284568
DOI:
10.17188/1284568

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlCuHSO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284568.
Persson, Kristin, & Project, Materials. Materials Data on TlCuHSO5 by Materials Project. United States. doi:10.17188/1284568.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlCuHSO5 by Materials Project". United States. doi:10.17188/1284568. https://www.osti.gov/servlets/purl/1284568. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284568,
title = {Materials Data on TlCuHSO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuTlHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S6+ atom.},
doi = {10.17188/1284568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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