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Title: Materials Data on Tl2Rh3S2 by Materials Project

Abstract

Rh3Tl2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded to four Tl and two equivalent S atoms to form distorted RhTl4S2 octahedra that share corners with two equivalent TlRh6S2 hexagonal bipyramids, corners with twelve equivalent RhTl4S2 octahedra, and faces with four equivalent RhTl4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are two shorter (2.88 Å) and two longer (2.90 Å) Rh–Tl bond lengths. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a hexagonal planar geometry to six equivalent Rh atoms. In the second Tl site, Tl is bonded to six equivalent Rh and two equivalent S atoms to form TlRh6S2 hexagonal bipyramids that share corners with six equivalent TlRh6S2 hexagonal bipyramids and corners with six equivalent RhTl4S2 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Tl–S bond lengths are 3.15 Å. S is bonded in a 4-coordinate geometry to three equivalent Rh and one Tl atom.

Authors:
Publication Date:
Other Number(s):
mp-1077922
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; Tl2Rh3S2; Rh-S-Tl
OSTI Identifier:
1745881
DOI:
https://doi.org/10.17188/1745881

Citation Formats

The Materials Project. Materials Data on Tl2Rh3S2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745881.
The Materials Project. Materials Data on Tl2Rh3S2 by Materials Project. United States. doi:https://doi.org/10.17188/1745881
The Materials Project. 2020. "Materials Data on Tl2Rh3S2 by Materials Project". United States. doi:https://doi.org/10.17188/1745881. https://www.osti.gov/servlets/purl/1745881. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745881,
title = {Materials Data on Tl2Rh3S2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rh3Tl2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded to four Tl and two equivalent S atoms to form distorted RhTl4S2 octahedra that share corners with two equivalent TlRh6S2 hexagonal bipyramids, corners with twelve equivalent RhTl4S2 octahedra, and faces with four equivalent RhTl4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are two shorter (2.88 Å) and two longer (2.90 Å) Rh–Tl bond lengths. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a hexagonal planar geometry to six equivalent Rh atoms. In the second Tl site, Tl is bonded to six equivalent Rh and two equivalent S atoms to form TlRh6S2 hexagonal bipyramids that share corners with six equivalent TlRh6S2 hexagonal bipyramids and corners with six equivalent RhTl4S2 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Tl–S bond lengths are 3.15 Å. S is bonded in a 4-coordinate geometry to three equivalent Rh and one Tl atom.},
doi = {10.17188/1745881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}