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:
- 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:
- 1282411
- Report Number(s):
- mp-673844
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Cr(FeSe2)2 by Materials Project
Materials Data on Cr(FeSe2)2 by Materials Project
Materials Data on K3(FeSe2)2 by Materials Project
Dataset
·
Sat Jan 12 23:00:00 EST 2019
·
OSTI ID:1722228
Materials Data on Cr(FeSe2)2 by Materials Project
Dataset
·
Thu Jul 16 00:00:00 EDT 2020
·
OSTI ID:1272597
Materials Data on K3(FeSe2)2 by Materials Project
Dataset
·
Fri Jan 11 23:00:00 EST 2019
·
OSTI ID:1674602