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

It was shown that high-spin d^6 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 Co^3+ (d^6) ions at the trigonal prism sites and those of Fe[C(SiMe3)3]2 with high-spin Fe^2+ (d^6) ions at linear two-coordinate sites, and discussed why compounds with high-spin d^6 ions at octahedral sites cannot have uniaxial magnetic properties.