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Title: Materials Data on ErCuPbSe3 by Materials Project

Abstract

ErCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Er–Se bond distances ranging from 2.84–2.88 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.52 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms.

Publication Date:
Other Number(s):
mp-567983
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; ErCuPbSe3; Cu-Er-Pb-Se
OSTI Identifier:
1272626
DOI:
10.17188/1272626

Citation Formats

The Materials Project. Materials Data on ErCuPbSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272626.
The Materials Project. Materials Data on ErCuPbSe3 by Materials Project. United States. doi:10.17188/1272626.
The Materials Project. 2020. "Materials Data on ErCuPbSe3 by Materials Project". United States. doi:10.17188/1272626. https://www.osti.gov/servlets/purl/1272626. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1272626,
title = {Materials Data on ErCuPbSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Er–Se bond distances ranging from 2.84–2.88 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.52 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Er3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Er3+, one Cu1+, and two equivalent Pb2+ atoms.},
doi = {10.17188/1272626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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