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Investigations of the local distortions and EPR parameters for Cu 2+ in xNa 2 O‐(30–x)K 2 O‐70B 2 O 3 (5 ≤ x ≤ 25 mol%) glasses
Author(s) -
Zhang ZhenYa,
Wu ShaoYi,
Zhang Fu,
Zhang ChengXi,
Qin RuiJie,
Gao Han
Publication year - 2018
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4684
Subject(s) - chemistry , electron paramagnetic resonance , tetragonal crystal system , alkali metal , crystallography , octahedron , analytical chemistry (journal) , paramagnetism , resonance (particle physics) , spectral line , crystal structure , nuclear magnetic resonance , condensed matter physics , atomic physics , physics , organic chemistry , chromatography , astronomy
The local distortions and electron paramagnetic resonance parameters for Cu 2+ in the mixed alkali borate glasses xNa 2 O‐(30–x)K 2 O‐70B 2 O 3 (5 ≤ x ≤ 25 mol%) are theoretically studied with distinct modifier Na 2 O compositions x. Owing to the Jahn–Teller effect, the octahedral [CuO 6 ] 10− clusters show significant tetragonal elongation ratios p ~19% along the C 4 axis. With the increase of composition x, the cubic field parameter Dq and the orbital reduction factor k exhibit linearly and quasi‐linearly decreasing tendencies, respectively, whereas the relative tetragonal elongation ratio p has quasi‐linearly increasing rule with some fluctuations, leading to the minima of g factors at x = 10 mol%. The composition dependences of the optical spectra and the electron paramagnetic resonance parameters are suitably reproduced by the linear or quasi‐linear relationships of the relevant quantities (i.e., Dq , k , and p ) with x. The above composition dependences are analyzed from mixed alkali effect, which brings forward the modifications of the local crystal‐fields and the electronic cloud distribution around Cu 2+ with the variation of the composition of Na 2 O.