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Title: Materials Data on YbCuS2 by Materials Project

Abstract

YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Cu1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640381
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; YbCuS2; Cu-S-Yb
OSTI Identifier:
1279929
DOI:
10.17188/1279929

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YbCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279929.
Persson, Kristin, & Project, Materials. Materials Data on YbCuS2 by Materials Project. United States. doi:10.17188/1279929.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YbCuS2 by Materials Project". United States. doi:10.17188/1279929. https://www.osti.gov/servlets/purl/1279929. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1279929,
title = {Materials Data on YbCuS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Cu1+ atom.},
doi = {10.17188/1279929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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