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Title: Materials Data on YCuPbS3 by Materials Project

Abstract

YCuPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.75 Å) and two longer (2.76 Å) Y–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent YS6 octahedra. There are two shorter (2.32 Å) and two longer (2.41 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, andmore » three equivalent Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542802
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; YCuPbS3; Cu-Pb-S-Y
OSTI Identifier:
1266731
DOI:
10.17188/1266731

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YCuPbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266731.
Persson, Kristin, & Project, Materials. Materials Data on YCuPbS3 by Materials Project. United States. doi:10.17188/1266731.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YCuPbS3 by Materials Project". United States. doi:10.17188/1266731. https://www.osti.gov/servlets/purl/1266731. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1266731,
title = {Materials Data on YCuPbS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YCuPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.75 Å) and two longer (2.76 Å) Y–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent YS6 octahedra. There are two shorter (2.32 Å) and two longer (2.41 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.04–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Y3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Cu1+, and three equivalent Pb2+ atoms.},
doi = {10.17188/1266731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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