Materials Data on K3Fe(C2O5)3 by Materials Project
K3Fe(C2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.35 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.46 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms.
- 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:
- 1739142
- Report Number(s):
- mp-1205279
- Country of Publication:
- United States
- Language:
- English
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