U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeNiS4 by Materials Project
Abstract
FeNiS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. Ni4+ is bonded to six S+1.75- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ni–S bond distances ranging from 2.34–2.36 Å. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Ni4+, and one S+1.75- atom. The S–S bond length is 2.10 Å. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Ni4+, and one S+1.75- atom. The S–S bond length is 2.20 Å.
- Publication Date:
- Other Number(s):
- mp-1224893
- 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; FeNiS4; crystal structure
- OSTI Identifier:
- 1699224
- DOI:
- https://doi.org/10.17188/1699224
Citation Formats
Materials Data on FeNiS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699224.
Materials Data on FeNiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1699224
2020.
"Materials Data on FeNiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1699224. https://www.osti.gov/servlets/purl/1699224. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699224,
title = {Materials Data on FeNiS4 by Materials Project},
abstractNote = {FeNiS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. Ni4+ is bonded to six S+1.75- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ni–S bond distances ranging from 2.34–2.36 Å. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Ni4+, and one S+1.75- atom. The S–S bond length is 2.10 Å. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Ni4+, and one S+1.75- atom. The S–S bond length is 2.20 Å.},
doi = {10.17188/1699224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}