Investigation of the zero-field splitting parameters using crystal-field parameters from the superposition model for an Fe~(3+) centre in single-crystal diammonium indium pentachloride monohydrate (DIPM)

摘要

The zero-field splitting parameters (ZFSPs) for an Fe~(3+) centre in single-crystal diammonium indium pentachloride monohydrate ((NH _4)_2InCl_5·H_2O; 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.