DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SrLuCuSe3 by Materials Project

Abstract

SrCuLuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.60 Å. 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 (2.81 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 (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Lu3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-568191
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; SrLuCuSe3; Cu-Lu-Se-Sr
OSTI Identifier:
1272718
DOI:
https://doi.org/10.17188/1272718

Citation Formats

The Materials Project. Materials Data on SrLuCuSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272718.
The Materials Project. Materials Data on SrLuCuSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1272718
The Materials Project. 2020. "Materials Data on SrLuCuSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1272718. https://www.osti.gov/servlets/purl/1272718. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1272718,
title = {Materials Data on SrLuCuSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCuLuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.60 Å. 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 (2.81 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 (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Lu3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1272718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}