U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe5(NiS2)4 by Materials Project
Abstract
Fe5Ni4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.13 Å) and three longer (2.22 Å) Fe–S bond lengths. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.10 Å) and three longer (2.22 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 three Fe2+ and two equivalent Ni+1.50+ atoms. In the second S2- site, S2-more »
- Publication Date:
- Other Number(s):
- mp-1225029
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Ni-S; Fe5(NiS2)4; crystal structure
- OSTI Identifier:
- 1708394
- DOI:
- https://doi.org/10.17188/1708394
Citation Formats
Materials Data on Fe5(NiS2)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708394.
Materials Data on Fe5(NiS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1708394
2019.
"Materials Data on Fe5(NiS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1708394. https://www.osti.gov/servlets/purl/1708394. Pub date:Sat Jan 12 23:00:00 EST 2019
@article{osti_1708394,
title = {Materials Data on Fe5(NiS2)4 by Materials Project},
abstractNote = {Fe5Ni4S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent FeS4 tetrahedra and corners with twelve equivalent NiS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent FeS4 tetrahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.13 Å) and three longer (2.22 Å) Fe–S bond lengths. Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three equivalent FeS6 octahedra, corners with six equivalent NiS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.10 Å) and three longer (2.22 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 three Fe2+ 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 = {10.17188/1708394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 23:00:00 EST 2019},
month = {Sat Jan 12 23:00:00 EST 2019}
}