U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Fe(PS3)2 by Materials Project
Abstract
K2Fe(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.90 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.55 Å) and four longer (2.56 Å) Fe–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.
- Publication Date:
- Other Number(s):
- mp-6744
- 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-K-P-S; K2Fe(PS3)2; crystal structure
- OSTI Identifier:
- 1282492
- DOI:
- https://doi.org/10.17188/1282492
Citation Formats
Materials Data on K2Fe(PS3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282492.
Materials Data on K2Fe(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282492
2020.
"Materials Data on K2Fe(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282492. https://www.osti.gov/servlets/purl/1282492. Pub date:Fri Jul 24 04:00:00 UTC 2020
@article{osti_1282492,
title = {Materials Data on K2Fe(PS3)2 by Materials Project},
abstractNote = {K2Fe(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.90 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.55 Å) and four longer (2.56 Å) Fe–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.},
doi = {10.17188/1282492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 04:00:00 UTC 2020},
month = {Fri Jul 24 04:00:00 UTC 2020}
}