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Title: Materials Data on Co4CuNiS8 by Materials Project

Abstract

Co4NiCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.23 Å) and three longer (2.27 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.19 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCo3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Co3+ and one Ni2+ atom to form distorted SCo3Ni trigonal pyramids that share corners with twelve SCo3Cu trigonal pyramids and edges with three equivalent SCo3Nimore » trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1226044
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; Co4CuNiS8; Co-Cu-Ni-S
OSTI Identifier:
1672272
DOI:
https://doi.org/10.17188/1672272

Citation Formats

The Materials Project. Materials Data on Co4CuNiS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672272.
The Materials Project. Materials Data on Co4CuNiS8 by Materials Project. United States. doi:https://doi.org/10.17188/1672272
The Materials Project. 2020. "Materials Data on Co4CuNiS8 by Materials Project". United States. doi:https://doi.org/10.17188/1672272. https://www.osti.gov/servlets/purl/1672272. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1672272,
title = {Materials Data on Co4CuNiS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Co4NiCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.23 Å) and three longer (2.27 Å) Co–S bond lengths. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.19 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCo3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Co3+ and one Ni2+ atom to form distorted SCo3Ni trigonal pyramids that share corners with twelve SCo3Cu trigonal pyramids and edges with three equivalent SCo3Ni trigonal pyramids.},
doi = {10.17188/1672272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}