Materials Data on Sc(FeSi)2 by Materials Project
Sc(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.69–3.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.43 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.40–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+ and five Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Sc3+, five Fe+2.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.49 Å.
- 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:
- 1262586
- Report Number(s):
- mp-505554
- Country of Publication:
- United States
- Language:
- English
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