Materials Data on Fe(SiSe2)2 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1705874
- Report Number(s):
- mp-1224746
- Country of Publication:
- United States
- Language:
- English
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