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Title: Materials Data on Er2TlCu3S5 by Materials Project

Abstract

Er2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.35 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are three shorter (2.33 Å) and one longer (2.56 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bondmore » distances ranging from 3.23–3.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, three Cu1+, and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Er3+, two equivalent Cu1+, and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1192137
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; Er2TlCu3S5; Cu-Er-S-Tl
OSTI Identifier:
1707414
DOI:
https://doi.org/10.17188/1707414

Citation Formats

The Materials Project. Materials Data on Er2TlCu3S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707414.
The Materials Project. Materials Data on Er2TlCu3S5 by Materials Project. United States. doi:https://doi.org/10.17188/1707414
The Materials Project. 2020. "Materials Data on Er2TlCu3S5 by Materials Project". United States. doi:https://doi.org/10.17188/1707414. https://www.osti.gov/servlets/purl/1707414. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707414,
title = {Materials Data on Er2TlCu3S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ErS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ErS6 octahedra. There are two shorter (2.35 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ErS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are three shorter (2.33 Å) and one longer (2.56 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, three Cu1+, and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Er3+, two equivalent Cu1+, and one Tl1+ atom.},
doi = {10.17188/1707414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}