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Title: Materials Data on LuCuPbSe3 by Materials Project

Abstract

LuCuPbSe3 crystallizes in the orthorhombic Pnma 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 four shorter (2.82 Å) and two longer (2.84 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 a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three 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. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalentmore » Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-583052
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LuCuPbSe3; Cu-Lu-Pb-Se
OSTI Identifier:
1277032
DOI:
https://doi.org/10.17188/1277032

Citation Formats

The Materials Project. Materials Data on LuCuPbSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277032.
The Materials Project. Materials Data on LuCuPbSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1277032
The Materials Project. 2020. "Materials Data on LuCuPbSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1277032. https://www.osti.gov/servlets/purl/1277032. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277032,
title = {Materials Data on LuCuPbSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {LuCuPbSe3 crystallizes in the orthorhombic Pnma 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 four shorter (2.82 Å) and two longer (2.84 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 a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three 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. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.},
doi = {10.17188/1277032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}