U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3(FeS2)2 by Materials Project
Abstract
Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.80–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.47 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, an edgeedge with one NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2-more »
- Publication Date:
- Other Number(s):
- mp-505351
- 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-Na-S; Na3(FeS2)2; crystal structure
- OSTI Identifier:
- 1262504
- DOI:
- https://doi.org/10.17188/1262504
Citation Formats
Materials Data on Na3(FeS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262504.
Materials Data on Na3(FeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262504
2020.
"Materials Data on Na3(FeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262504. https://www.osti.gov/servlets/purl/1262504. Pub date:Fri May 01 04:00:00 UTC 2020
@article{osti_1262504,
title = {Materials Data on Na3(FeS2)2 by Materials Project},
abstractNote = {Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.80–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.47 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, an edgeedge with one NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Fe+2.50+ atoms.},
doi = {10.17188/1262504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}