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Title: Materials Data on Ti5TlS8 by Materials Project

Abstract

Ti5TlS8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.44–2.47 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.41–3.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ and one Tl1+ atom. In the second S2- site,more » S2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded to five Ti3+ atoms to form distorted edge-sharing STi5 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1101049
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; Ti5TlS8; S-Ti-Tl
OSTI Identifier:
1695906
DOI:
https://doi.org/10.17188/1695906

Citation Formats

The Materials Project. Materials Data on Ti5TlS8 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1695906.
The Materials Project. Materials Data on Ti5TlS8 by Materials Project. United States. doi:https://doi.org/10.17188/1695906
The Materials Project. 2018. "Materials Data on Ti5TlS8 by Materials Project". United States. doi:https://doi.org/10.17188/1695906. https://www.osti.gov/servlets/purl/1695906. Pub date:Mon Jul 16 00:00:00 EDT 2018
@article{osti_1695906,
title = {Materials Data on Ti5TlS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5TlS8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.44–2.47 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.41–3.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded to five Ti3+ atoms to form distorted edge-sharing STi5 trigonal bipyramids.},
doi = {10.17188/1695906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}