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Title: Materials Data on Tl2Cu(SO3)2 by Materials Project

Abstract

CuTl2(SO3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CuTl2(SO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.57 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and onemore » S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom.« less

Publication Date:
Other Number(s):
mp-548609
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; Tl2Cu(SO3)2; Cu-O-S-Tl
OSTI Identifier:
1267332
DOI:
https://doi.org/10.17188/1267332

Citation Formats

The Materials Project. Materials Data on Tl2Cu(SO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267332.
The Materials Project. Materials Data on Tl2Cu(SO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267332
The Materials Project. 2020. "Materials Data on Tl2Cu(SO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267332. https://www.osti.gov/servlets/purl/1267332. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267332,
title = {Materials Data on Tl2Cu(SO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuTl2(SO3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CuTl2(SO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.57 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom.},
doi = {10.17188/1267332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}