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Title: Materials Data on LuCuPbSe3 by Materials Project

Abstract

LuCuPbSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.82 Å) and four longer (2.83 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.52 Å) Cu–Se bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.

Publication Date:
Other Number(s):
mp-1205378
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; LuCuPbSe3; Cu-Lu-Pb-Se
OSTI Identifier:
1680574
DOI:
https://doi.org/10.17188/1680574

Citation Formats

The Materials Project. Materials Data on LuCuPbSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680574.
The Materials Project. Materials Data on LuCuPbSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1680574
The Materials Project. 2020. "Materials Data on LuCuPbSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1680574. https://www.osti.gov/servlets/purl/1680574. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680574,
title = {Materials Data on LuCuPbSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {LuCuPbSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.82 Å) and four longer (2.83 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.52 Å) Cu–Se bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.},
doi = {10.17188/1680574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}