Valence electron density maps around the two Co sites in Ca3Co2O6 reveal a low-spin octahedral Co2 and a high-spin trigonal-prismatic Co1 whose anisotropic charge cloud requires Co 3d-4p hybridization, not crystal field alone, to explain.
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Visualization of Co 3d high- and low-spin states via valence electron density
Valence electron density maps around the two Co sites in Ca3Co2O6 reveal a low-spin octahedral Co2 and a high-spin trigonal-prismatic Co1 whose anisotropic charge cloud requires Co 3d-4p hybridization, not crystal field alone, to explain.