Materials Data on K3(FeSe2)2 by Materials Project
K3(FeSe2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.76 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.98 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.45 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and three Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom.
- 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:
- 1674602
- Report Number(s):
- mp-1194738
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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