Analysis of the Uniaxial Magnetic Properties of High-Spin d6 Ions at Trigonal Prism and Linear Two-Coordinate Sites: Uniaxial Magnetic Properties of Ca3Co2O6 and Fe[C(SiMe3)3]2

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Abstract
It was shown that high-spin d6 ions at trigonal prism and linear two coordinate sites have uniaxial magnetic properties by calculating their low-lying eigenstates under the influence of crystal field and spin−orbit coupling and then determining their g-factors for the parallel and perpendicular directions. On the basis of our theoretical findings, we interpreted the uniaxial magnetic properties of Ca3Co2O6 with high-spin Co3+ (d6) ions at the trigonal prism sites and those of Fe[C(SiMe3)3]2 with high-spin Fe2+ (d6) ions at linear two-coordinate sites, and discussed why compounds with high-spin d6 ions at octahedral sites cannot have uniaxial magnetic properties.