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Title: Materials Data on TlCr3S5 by Materials Project

Abstract

TlCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.39 Å) and two longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. Tl1+ is bonded in a 10-coordinatemore » geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.62 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-542443
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlCr3S5; Cr-S-Tl
OSTI Identifier:
1266529
DOI:
https://doi.org/10.17188/1266529

Citation Formats

The Materials Project. Materials Data on TlCr3S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266529.
The Materials Project. Materials Data on TlCr3S5 by Materials Project. United States. doi:https://doi.org/10.17188/1266529
The Materials Project. 2020. "Materials Data on TlCr3S5 by Materials Project". United States. doi:https://doi.org/10.17188/1266529. https://www.osti.gov/servlets/purl/1266529. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266529,
title = {Materials Data on TlCr3S5 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.39 Å) and two longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. Tl1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.62 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1266529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}