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

The zero-field splitting parameters (ZFSPs) for an Fe 3 + centre in single-crystal diammonium indium pentachloride monohydrate ( ( NH 4 ) 2 InCl 5 ⋅ H 2 O ; DIPM) are calculated using perturbation formulae and crystal-field parameters from the superposition model. The calculated second-order axial and rhombic ZFSPs at the In 3 + site turn out to be similar to those obtained from experiments. This supports the notion that the Fe 3 + impurity substitutes for the In 3 + ion in DIPM.