U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2SiS4 by Materials Project
Abstract
Fe2SiS4 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six SiS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with six FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.31 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with two SiS4 tetrahedra, edges with five FeS6 octahedra, and edges with two SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–S bond distances ranging from 2.23–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, cornersmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1024056
- 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; Fe2SiS4; Fe-S-Si
- OSTI Identifier:
- 1355016
- DOI:
- https://doi.org/10.17188/1355016
Citation Formats
The Materials Project. Materials Data on Fe2SiS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355016.
The Materials Project. Materials Data on Fe2SiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1355016
The Materials Project. 2020.
"Materials Data on Fe2SiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1355016. https://www.osti.gov/servlets/purl/1355016. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1355016,
title = {Materials Data on Fe2SiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2SiS4 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six SiS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.43 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with six FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.31 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with two SiS4 tetrahedra, edges with five FeS6 octahedra, and edges with two SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–S bond distances ranging from 2.23–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four equivalent FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.22 Å) and four longer (2.37 Å) Fe–S bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve FeS6 octahedra and corners with six SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.37 Å) and four longer (2.38 Å) Fe–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Si–S bond distances ranging from 2.14–2.17 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are two shorter (2.16 Å) and two longer (2.18 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si tetrahedra. In the third S2- site, S2- is bonded in a see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form corner-sharing SFe3Si tetrahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.},
doi = {10.17188/1355016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}