title: Theoretical study of local environment of Mn(2+) in two different tetragonal sites in Cs(2)NaLaCl(6) elpasolite.
abstract: A theoretical method for investigating the inter-relation between the electronic and the molecular structures of a 3d(5) ion in a tetragonal ligand-field has been established on the basis of a 252×252 complete energy matrix. By means of this method, the local lattice structures of Mn(2+) in two different tetragonal sites in Cs2NaLaCl6 elpasolite are determined by the experimental EPR spectra. The Mn(2+)-Cl(-) distances have been obtained as: R1=3.2803Å, R2=2.6495Å for (MnCl6)La cluster, and R1=3.4558Å, R2=2.5111Å for (MnCl6)Na cluster in the Cs2NaLaCl6:Mn(2+) system. And our results show R1>R2 for each cluster, which exhibits an elongation distortion relative to the regular octahedron. And the elongation magnitude of a tetragonal (MnCl6)Na cluster is larger than that of a (MnCl6)La cluster in the Cs2NaLaCl6:Mn(2+) system. Using this method, our calculation values of EPR parameters are well accordant with the experimental values.
authors.affiliation: School of Science, North University of China, Taiyuan 030051, China. meilingduan@nuc.edu.cn
authors.forename: Mei-Ling
authors.initials: ML
authors.lastname: Duan
authors.forename: Jin-Hong
authors.initials: JH
authors.lastname: Li
authors.forename: Xiao-Feng
authors.initials: XF
authors.lastname: Yang
mesh_terms: D004578:Electron Spin Resonance Spectroscopy; D004583:Electrons; D008345:Manganese / Q000737:chemistry*; D008903:Minerals / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D008903:Minerals; D008345:Manganese
keywords: Complete energy matrix; Crystal structure and symmetry; Cs(2)NaLaCl(6):Mn(2+) crystal; EPR parameters