Materials Data on Fe4S5 by Materials Project
Abstract
Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.18 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850249
- 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; Fe4S5; Fe-S
- OSTI Identifier:
- 1308613
- DOI:
- https://doi.org/10.17188/1308613
Citation Formats
The Materials Project. Materials Data on Fe4S5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308613.
The Materials Project. Materials Data on Fe4S5 by Materials Project. United States. doi:https://doi.org/10.17188/1308613
The Materials Project. 2020.
"Materials Data on Fe4S5 by Materials Project". United States. doi:https://doi.org/10.17188/1308613. https://www.osti.gov/servlets/purl/1308613. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1308613,
title = {Materials Data on Fe4S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.18 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms.},
doi = {10.17188/1308613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}