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Title: Materials Data on CsTl(SO5)2 by Materials Project

Abstract

CsTl(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.73 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Tl atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in amore » 2-coordinate geometry to one Cs, one Tl, and one S atom.« less

Publication Date:
Other Number(s):
mp-1193610
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; CsTl(SO5)2; Cs-O-S-Tl
OSTI Identifier:
1741917
DOI:
https://doi.org/10.17188/1741917

Citation Formats

The Materials Project. Materials Data on CsTl(SO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741917.
The Materials Project. Materials Data on CsTl(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741917
The Materials Project. 2020. "Materials Data on CsTl(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741917. https://www.osti.gov/servlets/purl/1741917. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1741917,
title = {Materials Data on CsTl(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTl(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.73 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Tl atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom.},
doi = {10.17188/1741917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}