Materials Data on Cr(FeSe2)2 by Materials Project
Cr(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.36–2.50 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.35–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1282411
- Report Number(s):
- mp-673844
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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