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Title: Materials Data on ScCuS2 by Materials Project

Abstract

CuScS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent ScS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.67 Å) Sc–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ScS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sc3+ and three equivalent Cu1+ atoms to form SSc3Cu3 octahedra that share corners with six equivalent SSc3Cu trigonal pyramids, edges with six equivalent SSc3Cu3 octahedra, and edges with three equivalent SSc3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent SSc3Cu3 octahedra, corners with six equivalent SSc3Cu trigonal pyramids, andmore » edges with three equivalent SSc3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–69°.« less

Authors:
Publication Date:
Other Number(s):
mp-6980
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; ScCuS2; Cu-S-Sc
OSTI Identifier:
1285273
DOI:
https://doi.org/10.17188/1285273

Citation Formats

The Materials Project. Materials Data on ScCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285273.
The Materials Project. Materials Data on ScCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1285273
The Materials Project. 2020. "Materials Data on ScCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1285273. https://www.osti.gov/servlets/purl/1285273. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285273,
title = {Materials Data on ScCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuScS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent ScS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.67 Å) Sc–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ScS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sc3+ and three equivalent Cu1+ atoms to form SSc3Cu3 octahedra that share corners with six equivalent SSc3Cu trigonal pyramids, edges with six equivalent SSc3Cu3 octahedra, and edges with three equivalent SSc3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent SSc3Cu3 octahedra, corners with six equivalent SSc3Cu trigonal pyramids, and edges with three equivalent SSc3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–69°.},
doi = {10.17188/1285273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}