Local Lattice Structure Study of the Octahedral (CrO₆)^9- Clusters for Cr³⁺ Ion Doping in a Variety of Oxide Crystals by Simulating the Corresponding EPR and Optical Spectra

Abstract

On the basis of the 120 x 120 complete energy matrix, the local lattice structures of the octahedral (CrO6)9- clusters for Cr3+ ions doping in a variety of oxide crystals with D3d or C3v site symmetry have been studied by employing two distorted parameters, respectively. By simulating the calculated EPR and optical spectra data to the experimental results, the local lattice structure parameters are determined unambiguously. It is shown, by means of a series of calculations, that although the local lattice structures around the M (M = Al3+, Ga3+, Li+, Sc3+, etc.) ions in host crystals are obviously different, the local lattice structures of the octahedral (CrO6)9- clusters in a variety of oxide crystals doped with Cr3+ ions are similar and fluctuant in the vicinity of that of the Cr2O3. This may be ascribed to the fact that there is the similarly octahedral (CrO6)9- clusters in a variety of oxide crystals doped with Cr3+ and the Cr2O3 crystal. Our viewpoint is consistent with that of Gaudry et al. [Phys. Rev. B 2003, 67, 094108].

Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources

“…Furthermore, the subsequent exponential decrease of isolated Cr 3+ centers and increase of Cr 3+ clusters for x values indicate the substitution of Cr 3+ ions into (GaO 6 ) 9− sites in the nearest environment of (CrO 6 ) 9− ions form systems of magnetic clusters in the MgGa 2− x Cr x O 4 material. [ 26 ] X‐ray absorption near‐edge structure spectroscopy allows the trivalent oxidation state of Cr ions in the MgGa 2− x Cr x O 4 series (Figure S3, Supporting Information). The extended X‐ray absorption fine structure (EXAFS) analysis revealed that Cr ions substitute identical crystallographic positions within the intermediate spinel structure.…”