U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La3FeSiS7 by Materials Project
Abstract
La3FeSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. Fe2+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Fe–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La+2.67+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La+2.67+ and one Si4+ atom. In the third S2- site, S2- is bonded to four equivalent La+2.67+ and two equivalent Fe2+ atoms to form distorted SLa4Fe2 pentagonal pyramids that share corners with four equivalent SLa4Fe2 pentagonal pyramids, corners with four equivalent SLa3Si tetrahedra, and faces with six equivalent SLa4Fe2 pentagonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1211336
- 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-La-S-Si; La3FeSiS7; crystal structure
- OSTI Identifier:
- 1680503
- DOI:
- https://doi.org/10.17188/1680503
Citation Formats
Materials Data on La3FeSiS7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680503.
Materials Data on La3FeSiS7 by Materials Project. United States. doi:https://doi.org/10.17188/1680503
2020.
"Materials Data on La3FeSiS7 by Materials Project". United States. doi:https://doi.org/10.17188/1680503. https://www.osti.gov/servlets/purl/1680503. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680503,
title = {Materials Data on La3FeSiS7 by Materials Project},
abstractNote = {La3FeSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.11 Å. Fe2+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Fe–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La+2.67+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La+2.67+ and one Si4+ atom. In the third S2- site, S2- is bonded to four equivalent La+2.67+ and two equivalent Fe2+ atoms to form distorted SLa4Fe2 pentagonal pyramids that share corners with four equivalent SLa4Fe2 pentagonal pyramids, corners with four equivalent SLa3Si tetrahedra, and faces with six equivalent SLa4Fe2 pentagonal pyramids.},
doi = {10.17188/1680503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}