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Title: Materials Data on ErCuPbS3 by Materials Project

Abstract

ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.71 Å) and two longer (2.75 Å) Er–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 ErS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalentmore » Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1225628
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; ErCuPbS3; Cu-Er-Pb-S
OSTI Identifier:
1759452
DOI:
https://doi.org/10.17188/1759452

Citation Formats

The Materials Project. Materials Data on ErCuPbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759452.
The Materials Project. Materials Data on ErCuPbS3 by Materials Project. United States. doi:https://doi.org/10.17188/1759452
The Materials Project. 2020. "Materials Data on ErCuPbS3 by Materials Project". United States. doi:https://doi.org/10.17188/1759452. https://www.osti.gov/servlets/purl/1759452. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759452,
title = {Materials Data on ErCuPbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.71 Å) and two longer (2.75 Å) Er–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 ErS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Pb2+ atoms.},
doi = {10.17188/1759452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}