U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe(SiSe2)2 by Materials Project
Abstract
Fe(SiSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(SiSe2)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six Se+0.50- atoms to form FeSe6 octahedra that share corners with eight equivalent SiSiSe3 tetrahedra and edges with two equivalent FeSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.90 Å) Fe–Se bond lengths. Si is bonded to one Si and three Se+0.50- atoms to form distorted SiSiSe3 tetrahedra that share corners with four equivalent FeSe6 octahedra and corners with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 79–81°. The Si–Si bond length is 2.29 Å. There are a spread of Si–Se bond distances ranging from 2.26–2.36 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Si atom.
- Publication Date:
- Other Number(s):
- mp-1224746
- 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(SiSe2)2; Fe-Se-Si; crystal structure
- OSTI Identifier:
- 1705874
- DOI:
- https://doi.org/10.17188/1705874
Citation Formats
Materials Data on Fe(SiSe2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1705874.
Materials Data on Fe(SiSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705874
2019.
"Materials Data on Fe(SiSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705874. https://www.osti.gov/servlets/purl/1705874. Pub date:Sat Jan 12 23:00:00 EST 2019
@article{osti_1705874,
title = {Materials Data on Fe(SiSe2)2 by Materials Project},
abstractNote = {Fe(SiSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(SiSe2)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six Se+0.50- atoms to form FeSe6 octahedra that share corners with eight equivalent SiSiSe3 tetrahedra and edges with two equivalent FeSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.90 Å) Fe–Se bond lengths. Si is bonded to one Si and three Se+0.50- atoms to form distorted SiSiSe3 tetrahedra that share corners with four equivalent FeSe6 octahedra and corners with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 79–81°. The Si–Si bond length is 2.29 Å. There are a spread of Si–Se bond distances ranging from 2.26–2.36 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Si atom.},
doi = {10.17188/1705874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}