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Title: Materials Data on Tl2Pt5S6 by Materials Project

Abstract

Tl2Pt5S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to one Tl1+ and four S2- atoms to form distorted PtTlS4 square pyramids that share corners with two equivalent PtTl2S4 octahedra, edges with two equivalent PtTl2S4 octahedra, and edges with two equivalent PtTlS4 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. The Pt–Tl bond length is 3.16 Å. There are a spread of Pt–S bond distances ranging from 2.33–2.38 Å. In the second Pt2+ site, Pt2+ is bonded to two equivalent Tl1+ and four S2- atoms to form distorted PtTl2S4 octahedra that share corners with two equivalent PtTlS4 square pyramids, edges with two equivalent PtTl2S4 octahedra, and edges with two equivalent PtTlS4 square pyramids. There are one shorter (3.14 Å) and one longer (3.22 Å) Pt–Tl bond lengths. There are a spread of Pt–S bond distances ranging from 2.32–2.39 Å. In the third Pt2+ site, Pt2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Pt–S bond lengths. Tl1+ is bonded in a 6-coordinate geometry to three Pt2+more » and three S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Pt2+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to four Pt2+ atoms to form distorted corner-sharing SPt4 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pt2+ and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28805
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tl2Pt5S6; Pt-S-Tl
OSTI Identifier:
1202859
DOI:
https://doi.org/10.17188/1202859

Citation Formats

The Materials Project. Materials Data on Tl2Pt5S6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202859.
The Materials Project. Materials Data on Tl2Pt5S6 by Materials Project. United States. doi:https://doi.org/10.17188/1202859
The Materials Project. 2020. "Materials Data on Tl2Pt5S6 by Materials Project". United States. doi:https://doi.org/10.17188/1202859. https://www.osti.gov/servlets/purl/1202859. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202859,
title = {Materials Data on Tl2Pt5S6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Pt5S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to one Tl1+ and four S2- atoms to form distorted PtTlS4 square pyramids that share corners with two equivalent PtTl2S4 octahedra, edges with two equivalent PtTl2S4 octahedra, and edges with two equivalent PtTlS4 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. The Pt–Tl bond length is 3.16 Å. There are a spread of Pt–S bond distances ranging from 2.33–2.38 Å. In the second Pt2+ site, Pt2+ is bonded to two equivalent Tl1+ and four S2- atoms to form distorted PtTl2S4 octahedra that share corners with two equivalent PtTlS4 square pyramids, edges with two equivalent PtTl2S4 octahedra, and edges with two equivalent PtTlS4 square pyramids. There are one shorter (3.14 Å) and one longer (3.22 Å) Pt–Tl bond lengths. There are a spread of Pt–S bond distances ranging from 2.32–2.39 Å. In the third Pt2+ site, Pt2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Pt–S bond lengths. Tl1+ is bonded in a 6-coordinate geometry to three Pt2+ and three S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Pt2+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to four Pt2+ atoms to form distorted corner-sharing SPt4 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pt2+ and one Tl1+ atom.},
doi = {10.17188/1202859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}