OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes

OctaDist, a program for calculating three common octahedral distortion parameters, is presented and the calculation of the trigonal distortion parameter, Θ is standardized for the first time.

Investigations on the g factors and local structure for the trigonal Ce3+ center in YAl3(BO3)4 crystal

The perturbation formulae of the EPR gyromagnetic factors g// and g⊥ for the lowest Kramers doublet of a 4f1 ion in trigonal symmetry are established. By using the above perturbation formulae, the anisotropic g factors and the local structure for the trigonal Ce3+ center in YAl3(BO3)4 crystal are theoretically studied. From the studies, this center is attributed to the impurity Ce3+ occupying the trigonal prism Y3+ site in YAl3(BO3)4. The Ce3+–O2− bond is found to undergo an angular variation Δθ(≈ 1.72°) related to the C3 axis. The calculated g factors based on the above impurity angular distortion display consistence with the measured results. The anisotropic g factors and the trigonal distortion of the Ce3+ center are analyzed with respect to the host Y3+ site in YAl3(BO3)4.

Enforcing Ising-like magnetic anisotropy via trigonal distortion in the design of a W(v)–Co(ii) cyanide single-chain magnet

A new octacyanotungstate(v) singe chain magnet with an effective energy barrier of 39.7(3) cm−1 is achieved by enforcing Ising-like magnetic anisotropy via introduction of trigonal distortion with a fac-tridentate capping ligand.

Switchable slow relaxation of magnetization in the native low temperature phase of a cooperative spin-crossover compound

Field-induced slow relaxation of magnetization arising from local trigonal distortion at high-spin Fe(II) sites in [Fe(mtz)6](CF3SO3)2 is reversibly switched through light irradiation, the first example of native and switchable Single-Molecule-Magnet properties in a spin-crossover material.