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Title: Materials Data on Co(NiS2)2 by Materials Project

Abstract

CoNi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.25 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.41 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. Theremore » are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Co4+ and three Ni2+ atoms to form distorted SCo2Ni3 square pyramids that share corners with five equivalent SCo2Ni3 square pyramids, corners with four equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and edges with four equivalent SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SCoNi3 trigonal pyramids that share corners with four equivalent SCo2Ni3 square pyramids, corners with six equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and an edgeedge with one SCoNi3 trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1226504
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; Co(NiS2)2; Co-Ni-S
OSTI Identifier:
1705752
DOI:
https://doi.org/10.17188/1705752

Citation Formats

The Materials Project. Materials Data on Co(NiS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705752.
The Materials Project. Materials Data on Co(NiS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705752
The Materials Project. 2020. "Materials Data on Co(NiS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705752. https://www.osti.gov/servlets/purl/1705752. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705752,
title = {Materials Data on Co(NiS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoNi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.25 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.41 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Co4+ and three Ni2+ atoms to form distorted SCo2Ni3 square pyramids that share corners with five equivalent SCo2Ni3 square pyramids, corners with four equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and edges with four equivalent SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SCoNi3 trigonal pyramids that share corners with four equivalent SCo2Ni3 square pyramids, corners with six equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and an edgeedge with one SCoNi3 trigonal pyramid.},
doi = {10.17188/1705752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}