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Title: Materials Data on TlRe3(S2Cl)2 by Materials Project

Abstract

Re3Tl(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.42 Å. In themore » fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.44 Å. The Re–Cl bond length is 2.41 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.49–3.87 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.47–3.58 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1271213
Report Number(s):
mp-560005
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; TlRe3(S2Cl)2; Cl-Re-S-Tl

Citation Formats

The Materials Project. Materials Data on TlRe3(S2Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271213.
The Materials Project. Materials Data on TlRe3(S2Cl)2 by Materials Project. United States. https://doi.org/10.17188/1271213
The Materials Project. 2020. "Materials Data on TlRe3(S2Cl)2 by Materials Project". United States. https://doi.org/10.17188/1271213. https://www.osti.gov/servlets/purl/1271213.
@article{osti_1271213,
title = {Materials Data on TlRe3(S2Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Re3Tl(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.43 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form ReS4Cl square pyramids that share a cornercorner with one ReS5 square pyramid and edges with four ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.42 Å. In the fifth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. The Re–Cl bond length is 2.41 Å. In the sixth Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.44 Å. The Re–Cl bond length is 2.41 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.49–3.87 Å. There are a spread of Tl–Cl bond distances ranging from 3.07–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.47–3.58 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Re3+ and one Tl1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two Tl1+ atoms.},
doi = {10.17188/1271213},
url = {https://www.osti.gov/biblio/1271213}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}