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Title: Materials Data on LuCuS2 by Materials Project

Abstract

LuCuS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.75 Å) Lu–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are one shorter (2.29 Å) and three longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent SLu3Cu3 octahedra, corners with six equivalent SLu3Cu trigonal pyramids, and edges with three equivalent SLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with six equivalent SLu3Cu trigonalmore » pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1001780
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; LuCuS2; Cu-Lu-S
OSTI Identifier:
1273033
DOI:
10.17188/1273033

Citation Formats

The Materials Project. Materials Data on LuCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273033.
The Materials Project. Materials Data on LuCuS2 by Materials Project. United States. doi:10.17188/1273033.
The Materials Project. 2020. "Materials Data on LuCuS2 by Materials Project". United States. doi:10.17188/1273033. https://www.osti.gov/servlets/purl/1273033. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1273033,
title = {Materials Data on LuCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LuCuS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.75 Å) Lu–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 16–58°. There are one shorter (2.29 Å) and three longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and one Cu1+ atom to form distorted SLu3Cu trigonal pyramids that share corners with six equivalent SLu3Cu3 octahedra, corners with six equivalent SLu3Cu trigonal pyramids, and edges with three equivalent SLu3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–70°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with six equivalent SLu3Cu trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu trigonal pyramids.},
doi = {10.17188/1273033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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