Analysis of the zero-field splitting parameters of Mn2+ ions doped into yttrium aluminum borate YAl3(BO3)4 single crystal: Substitution position of the impurity ion

• Microscopic structure of Mn2+ doped YAl3(BO3)4 single crystal is analyzed.
• Crystal structures of the cation sites have been examined.
• We found that the zero-field splitting has a linear change of the angular distortion.
• It is shown that Al3+ site is more plausible for the substitution of the Mn2+ ion.

Substitutions options for Mn2+ doped YAl3(BO3)4 crystal at room temperature have been analyzed in detail using a semiempirical superposition model (SPM) analysis, which enables correlation of the spectroscopic and crystallographic data. The very large zero-field splitting parameter (ZFSP) b20(=D) for Mn2+ ion in YAl3(BO3)4 crystal observed by electron magnetic resonance (EMR) has been interpreted in the framework of SPM. It is considered that the replacement of the Mn2+ for Al3+ induces a sizable lattice distortion, which gives rise to a large D value. It is also indicated that the zero-field splitting depends linearly on the angular distortion of the ligands around Mn2+ doped into YAl3(BO3)4.