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Title: Materials Data on Fe4Ni4PdS8 by Materials Project

Abstract

Fe4PdNi4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.17 Å) and three longer (2.19 Å) Fe–S bond lengths. Pd2+ is bonded to six equivalent S2- atoms to form PdS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Pd–S bond lengths are 2.50 Å. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.14 Å) and three longer (2.20 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, one Pd2+, and two equivalent Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Fe2+ atoms. In themore » third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ni+1.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225147
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; Fe4Ni4PdS8; Fe-Ni-Pd-S
OSTI Identifier:
1753428
DOI:
https://doi.org/10.17188/1753428

Citation Formats

The Materials Project. Materials Data on Fe4Ni4PdS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753428.
The Materials Project. Materials Data on Fe4Ni4PdS8 by Materials Project. United States. doi:https://doi.org/10.17188/1753428
The Materials Project. 2020. "Materials Data on Fe4Ni4PdS8 by Materials Project". United States. doi:https://doi.org/10.17188/1753428. https://www.osti.gov/servlets/purl/1753428. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753428,
title = {Materials Data on Fe4Ni4PdS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4PdNi4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.17 Å) and three longer (2.19 Å) Fe–S bond lengths. Pd2+ is bonded to six equivalent S2- atoms to form PdS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Pd–S bond lengths are 2.50 Å. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent PdS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.14 Å) and three longer (2.20 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, one Pd2+, and two equivalent Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ni+1.50+ atoms.},
doi = {10.17188/1753428},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}