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Structural analysis of Fe3+ centers in Tl2MgF4 and Tl2ZnF4 fluorine compounds
Institution:1. Department of Chemistry, Bishnupur Ramananda College, Bishnupur, Bankura 722122, West Bengal, India;2. Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal, India;1. Departamento de Física, IGCE-Universidade Estadual Paulista – UNESP, C.P. 178, CEP 13500-970 Rio Claro, São Paulo, Brazil;2. Centro Brasileiro de Pesquisas Físicas, Rua Xavier Sigaud 150, CEP 22290-180 Rio de Janeiro-RJ, Brazil;3. Departamento de Física, Universidade Federal de São Carlos, C.P. 676, CEP 13560-970 São Carlos, São Paulo, Brazil;4. Instituto de Física, Universidade Federal Fluminense, Campus da Praia Vermelha, CEP 24210-340 Niterói, Rio de Janeiro, Brazil;1. Physics Department, University of Gujrat, Gujrat, Pakistan;2. Sustainable Energy Technologies Center, College of Engineering, King Saud University, PO-Box 800, Riyadh 11421, Saudi Arabia;3. Physics Department, Bahauddin Zakariya University, Multan, Pakistan;4. Spintronics Laboratory, Physics Department, International Islamic University, Islamabad, Pakistan;5. Physics Department, Hazara University, Mansehra, Pakistan;1. Aristotle University of Thessaloniki, Department of Chemical Engineering, Analytical Chemistry Laboratory, Thessaloniki, 54124, Greece;2. Aristotle University of Thessaloniki, School of Physics, Department of Solid State Physics, 54124 Thessaloniki, Greece
Abstract:Theoretical analysis of the Fe3+ centers observed in Tl2MgF4 fluorine crystals have been carried out by means of semi-empirical approaches. The most appropriate models are proposed by matching the theoretically predicted zero-field splitting parameters (ZFSPs) with the experimental ones obtained by EPR spectroscopy. Compression on the MF6 octahedron of tetragonal (TE) center I is indicated in both Tl2MgF4 and Tl2ZnF4. A structural model for monoclinic (MO) center II and orthorhombic (OR) Fe3+ center IV in Tl2ZnF4 is proposed by assuming that the substitution of Fe3+ induces both ligand length and angular distortions.
Keywords:Electron magnetic resonance (EMR)  Superposition model (SPM)  Crystal structure  Fluorine crystals
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