The ENDOR Investigations of LiBaF₃: Mn²⁺ Having the Inverse Perovskite Structure

Abstract

The ¹⁹F- and ⁷Li-ENDOR measurements conclude that the Mn²⁺ ion doped in LiBaF₃ crystal substitutes the Li⁺ ion which is surrounded by a fluorine octahedron. The hyperfine (hf) interaction parameters of the ligand fluorine (F1), second neighbour fluorine (F2) and lithium nuclei are obtained; the unpaired spin fraction on 2s orbital of F1 is f_s=0.61% and that on 2p orbital of F1 is f_σ−f_π=0.76%. Using the Li and F2 hf parameters the fractions f_σ (1.55%) and f_π (0.81%) are separated by estimating the F1–Li and F1–F2 overlap integrals. The ⁵⁵Mn hf parameter is also obtained using ENDOR technique.