Structural features of 19Al(2)O(3)-19Fe(2)O(3)-62P(2)O(5) glass from a theoretical and experimental point of view

P Stoch and P Goj and M Ciecinska and A Stoch, JOURNAL OF NON- CRYSTALLINE SOLIDS, 521, 119499 (2019).

DOI: 10.1016/j.jnoncrysol.2019.119499

The subject of the studies is polyphosphate glass of 19Al(2)O(3)-19Fe(2)O(3)-62P(2)O(5) composition. The glass was investigated with the application of experimental methods like FT-IR, Raman, and Mossbauer spectroscopy. The obtained results were compared to theoretical studies which were conducted on different theory levels like MD, CPMD and DFT simulations. According to the conducted studies the phosphate network is built of different length chains which are joined by iron-oxygen and aluminum-oxygen polyhedrons which increase polymerization and rigidity of the glass network. The iron ions are nonuniformly distributed and form rich and poor regions. Mossbauer hyperfine interaction parameters were calculated and compared with the obtained experimental results. It was observed linear dependence of Mayer's bond order parameters on bond lengths and values of full valency were calculated. The values are comparable to the formal charges what gives an easy possibility to distinguish between Fe(III) and Fe(II) ions.

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