Materials Data on TlCr5S8 by Materials Project
Abstract
TlCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.39 Å) and two longer (2.41 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. Tl1+ is bonded in a 12-coordinate geometry to two equivalent Tl1+ and ten S2- atoms. Both Tl–Tl bond lengths are 3.49 Å. There are a spread of Tl–S bond distances ranging from 3.37–3.65 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541823
- 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; TlCr5S8; Cr-S-Tl
- OSTI Identifier:
- 1266105
- DOI:
- https://doi.org/10.17188/1266105
Citation Formats
The Materials Project. Materials Data on TlCr5S8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266105.
The Materials Project. Materials Data on TlCr5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1266105
The Materials Project. 2020.
"Materials Data on TlCr5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1266105. https://www.osti.gov/servlets/purl/1266105. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1266105,
title = {Materials Data on TlCr5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.39 Å) and two longer (2.41 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. Tl1+ is bonded in a 12-coordinate geometry to two equivalent Tl1+ and ten S2- atoms. Both Tl–Tl bond lengths are 3.49 Å. There are a spread of Tl–S bond distances ranging from 3.37–3.65 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom.},
doi = {10.17188/1266105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}