Abstract The relations between the crystal lattice parameters and the properties of the constituting ions in a group of 109 compounds with the general formula MXO<inf>4</inf> (M stands for a divalent, trivalent or tetravalent metal, and X=V, P, As, Si) having the zircon-type structure are considered in the present paper. It was shown that both a and c lattice parameters are linear functions of the sum of ionic radii and difference of electronegativities of the M ions and oxygen. The mean relative error between the experimental and modeled crystal lattice parameters is only about 0.23%. The linear equations of the model can be readily applied to estimate the lattice parameters of new compounds with the same crystal structure. Several two-dimensional diagrams plotted for certain combinations of the properties of constituting ions and experimental lattice constants suggest criteria of stability for the considered zircon-type structure.

Modeling the lattice parameters of zircon-type MXO<inf>4</inf> (M=divalent, trivalent or tetravalent metal, X=V, P, As, Si) crystals / Brik, M.G.; Bettinelli, M.; Cavalli, E.. - In: JOURNAL OF SOLID STATE CHEMISTRY. - ISSN 0022-4596. - 230(2015), pp. 49-55. [10.1016/j.jssc.2015.05.028]

Modeling the lattice parameters of zircon-type MXO4 (M=divalent, trivalent or tetravalent metal, X=V, P, As, Si) crystals

CAVALLI, Enrico
2015

Abstract

Abstract The relations between the crystal lattice parameters and the properties of the constituting ions in a group of 109 compounds with the general formula MXO4 (M stands for a divalent, trivalent or tetravalent metal, and X=V, P, As, Si) having the zircon-type structure are considered in the present paper. It was shown that both a and c lattice parameters are linear functions of the sum of ionic radii and difference of electronegativities of the M ions and oxygen. The mean relative error between the experimental and modeled crystal lattice parameters is only about 0.23%. The linear equations of the model can be readily applied to estimate the lattice parameters of new compounds with the same crystal structure. Several two-dimensional diagrams plotted for certain combinations of the properties of constituting ions and experimental lattice constants suggest criteria of stability for the considered zircon-type structure.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11381/2807943
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