U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlIn5S8 by Materials Project
Abstract
TlIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the third In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.21 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.22 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216612
- 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; TlIn5S8; In-S-Tl
- OSTI Identifier:
- 1741787
- DOI:
- https://doi.org/10.17188/1741787
Citation Formats
The Materials Project. Materials Data on TlIn5S8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741787.
The Materials Project. Materials Data on TlIn5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1741787
The Materials Project. 2020.
"Materials Data on TlIn5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1741787. https://www.osti.gov/servlets/purl/1741787. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741787,
title = {Materials Data on TlIn5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {TlIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the third In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.21 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.22 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of In–S bond distances ranging from 2.65–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fourth S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.},
doi = {10.17188/1741787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}