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- W1804333821 abstract "A polarized neutron diffraction experiment on Cs 2 KFe(CN) 6 gave 292 unique magnetic structure factors. These were analysed by using a model for the magnetization density of multipoles and valence functions on the iron and ligand atoms, with the dipole approximation for orbital effects. Neither the ligand nor the iron atom densities retain the cubic symmetry of the free ferricyanide ion. The natural axes of quantization of the iron atom are rotated by significant amounts from the Fe-CN vectors. The iron electronic configuration was found to be d -0.64(8) xy d 0.78(6) xz d 0.72(5) yz d -0.06(6) z 2 d 0.17(7) x 2 - y 2 corresponding to the cubic t 5 2g configuration of the low-spin d 5 Fe III ion perturbed to put all spin in the d xz and d yz orbitals. The negative spin in the d xy orbital and the 6% of negative spin on the carbon atoms conform with the qualitative predictions of previous ab initio theoretical calculations, although for d xy there are large manifestations of spin polarization. The 12% of spin delocalized onto nitrogen atoms reflects covalence. The ligand populations depart considerably from those for cubic symmetry, and can be understood in terms of spin occupation of molecular orbitals involving 3d-t 2g orbitals with coefficients d xy < d xz < d yz . These observations can be rationalized by an empirical model in which the ligand field components exerted by the cyanide groups are influenced by details of the crystal structure." @default.
- W1804333821 created "2016-06-24" @default.
- W1804333821 date "1988-10-08" @default.
- W1804333821 modified "2023-09-25" @default.
- W1804333821 title "The magnetization density of hexacyanoferrate(III) ion measured by polarized neutron diffraction in Cs <sub>2</sub> KFe(CN) <sub>6</sub>" @default.
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- W1804333821 doi "https://doi.org/10.1098/rspa.1988.0104" @default.
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