U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn(FeS2)4 by Materials Project
Abstract
Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.47 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.
- Publication Date:
- Other Number(s):
- mvc-12948
- 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-S-Zn; Zn(FeS2)4; crystal structure
- OSTI Identifier:
- 1318694
- DOI:
- https://doi.org/10.17188/1318694
Citation Formats
Materials Data on Zn(FeS2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318694.
Materials Data on Zn(FeS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318694
2020.
"Materials Data on Zn(FeS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318694. https://www.osti.gov/servlets/purl/1318694. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318694,
title = {Materials Data on Zn(FeS2)4 by Materials Project},
abstractNote = {Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.47 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.},
doi = {10.17188/1318694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}