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- Title
A comparative study on the local structures of the V<sup>4+</sup> and Cu<sup>2+</sup> centers in WO<sub>3</sub>.
- Authors
Zhang, Xiaolan; Zhou, Zifa; Feng, Cuidi; Zhang, Huaming
- Abstract
The local structures and electron paramagnetic resonance (EPR) parameters (the g factors gi and the hyperfine structure constants Ai, with i = x, y, z) of the V4+ and Cu2+ centers in WO3 were theoretically investigated based on the perturbation formulas of the EPR parameters for 3d1 and 3d9 ions under rhombically compressed and elongated octahedra, respectively. In these formulas, the adopted crystal-field parameters (CFPs) are obtained from the superposition model which enables connection of the CFPs and hence the EPR parameters to the rhombic distortion. Based on the calculations, the impurity-ligand distances of the studied [VO6]8− (or [CuO6]10−) cluster are found to suffer the axial compression (or elongation) δz of about 0.098 Å (or 0.132 Å) along the z-axis, and the additional planar bond length variation δr (≈0.052 or 0.047 Å) along x- and y-axis, respectively, due to the Jahn–Teller (JT) effect.
- Subjects
ELECTRON paramagnetic resonance; CHEMICAL bond lengths; METAL-metal bonds; JAHN-Teller effect; COMPARATIVE studies; HYPERFINE structure
- Publication
Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2023, Vol 78, Issue 7, p579
- ISSN
0932-0784
- Publication type
Article
- DOI
10.1515/zna-2023-0051