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Title: Materials Data on TlZnSClO4 by Materials Project

Abstract

ZnTlSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. The Zn–Cl bond length is 2.22 Å. Tl1+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.30 Å. There are a spread of Tl–Cl bond distances ranging from 3.31–3.38 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one S6+ atom. In the fourth O2- site,more » O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Zn2+ and three equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-23146
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; TlZnSClO4; Cl-O-S-Tl-Zn
OSTI Identifier:
1199266
DOI:
https://doi.org/10.17188/1199266

Citation Formats

The Materials Project. Materials Data on TlZnSClO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199266.
The Materials Project. Materials Data on TlZnSClO4 by Materials Project. United States. doi:https://doi.org/10.17188/1199266
The Materials Project. 2020. "Materials Data on TlZnSClO4 by Materials Project". United States. doi:https://doi.org/10.17188/1199266. https://www.osti.gov/servlets/purl/1199266. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1199266,
title = {Materials Data on TlZnSClO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnTlSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. The Zn–Cl bond length is 2.22 Å. Tl1+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.30 Å. There are a spread of Tl–Cl bond distances ranging from 3.31–3.38 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Zn2+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1199266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}