Investigation of the zero-field splitting parameters using crystal-field parameters from the superposition model for an Fe3+ centre in single-crystal diammonium indium pentachloride monohydrate (DIPM)

The zero-field splitting parameters (ZFSPs) for an Fe3+ centre in single-crystal diammonium indium pentachloride monohydrate ((NH4)2InCl5⋅H2O; DIPM) are calculated using perturbation formulae and crystal-field parameters from the superposition model. The calculated second-order axial and rhombic ZFSPs at the In3+ site turn out to be similar to those obtained from experiments. This supports the notion that the Fe3+ impurity substitutes for the In3+ ion in DIPM.