A comparative study on the local structures of the V4+ and Cu2+ centers in WO3-Reference-Cited by-同舟云学术

A comparative study on the local structures of the V⁴⁺ and Cu²⁺ centers in WO₃

Published:2023-05-18 Issue:7 Volume:78 Page:579-587
ISSN:0932-0784
Container-title:Zeitschrift für Naturforschung A
language:en
Short-container-title:

Author:

Zhang Xiaolan¹,Zhou Zifa²,Feng Cuidi³,Zhang Huaming³⁴

Affiliation:

1. School of Chemistry and Environmental Science , Shangrao Normal University , Shangrao , Jiangxi 334000 , P.R. China

2. College of Physics and Electronic Information, Shangrao Normal College , Shangrao , Jiangxi 334000 , P.R. China

3. Jiangxi Engineering Laboratory for Optoelectronics Testing Technology , Nanchang Hangkong University , Nanchang 330063 , P.R. China

4. Key Laboratory of Nondestructive Testing, Ministry of Education , Nanchang Hangkong University , Nanchang 330063 , P.R. China

Abstract

Abstract The local structures and electron paramagnetic resonance (EPR) parameters (the g factors g i and the hyperfine structure constants A i , 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.

Funder

Natural Science Foundation of Jiangxi

Jiangxi Educational Committee

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

Link

https://www.degruyter.com/document/doi/10.1515/zna-2023-0051/pdf

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