EPR theoretical study of local molecular structure and thermal expansion coefficient for octahedral Mn2+ centers in zinc fluosilicate

The Journal of Physical Chemistry. a
Ai-Jie MaoCheng Lu

Abstract

A theoretical method for studying the inter-relation between electronic and molecular structure has been proposed by diagonalizing the complete energy matrices for a d(5) configuration ion in a trigonal ligand field and considering the second-order and fourth-order EPR parameters D and (a - F) simultaneously. As for ZnSiF(6).6H(2)O:Mn(2+) and ZnSiF(6).6D(2)O:Mn(2+) complex molecules, the local lattice distortion and local thermal expansion coefficient for the octahedral Mn(2+) centers in zinc fluosilicate have been investigated, respectively. The calculations indicate that the local lattice structure around an octahedral Mn(2+) center has an expansion distortion, whether the Mn(2+) ion is doped in ZnSiF(6).6H(2)O or ZnSiF(6).6D(2)O. Moreover, the total tendency of the local lattice expansion distortion will be more and more obvious with the temperature rising, apart from some slight variations at T = 60 K for the ZnSiF(6).6H(2)O. By simulating the two low-symmetry EPR parameters D and (a - F) simultaneously, the local lattice structure parameters R and theta have been determined to vary from 2.204 Angstroms to 2.256 Angstroms and from 53.417 degrees to 52.710 degrees, respectively, in the temperature range 19-297 K for ZnSiF(6)...Continue Reading

References

Jul 1, 1987·Physical Review. B, Condensed Matter·K Xiao-Yu, C Zhong-Hou
Apr 1, 1992·Physical Review. B, Condensed Matter·X i a o - Y u KuangI Morgenstern-Badarau
May 1, 1994·Physical Review. B, Condensed Matter·G Jayaram, V G Krishnan
Feb 24, 2001·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·X Y ZhengT Ogawa

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