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Cation-Deficient Sodium–Gadolinium Molybdates of Variable Composition. Simulation of the Properties and Local Structure

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Abstract

Cation-deficient Na2–3xGdxMoO4 solid solutions in the NaGd(MoO4)2–Gd2(MoO4)3 system have been simulated by the interatomic potentials method. The parameters and volume of unit cell, as well as density, bulk modulus, enthalpy, vibrational entropy, and heat capacity in dependence of the composition are determined. Temperature dependences of the heat capacity and vibrational entropy are plotted. The local structure of the solid solutions has been studied. It is shown that the vacancy–oxygen distances are on average 5.0% larger than the Na–O distances and 11.8% larger than the Gd–O distances. The sizes of these coordination polyhedra slightly increase with an increase in the gadolinium content, which is accompanied by an increase in the unit-cell size. The parameter c increases with a higher rate as compared to a, which is indicative of distortion of the unit cell and polyhedra.

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Authors and Affiliations

  1. Moscow State University, 119991, Moscow, Russia

    V. B. Dudnikova, D. I. Antonov & N. N. Eremin

  2. Prokhorov General Physics Institute of the Russian Academy of Sciences, 119991, Moscow, Russia

    E. V. Zharikov

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  1. V. B. Dudnikova
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  2. D. I. Antonov
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  3. E. V. Zharikov
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  4. N. N. Eremin
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Correspondence to V. B. Dudnikova.

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Translated by Yu. Sin’kov

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Dudnikova, V.B., Antonov, D.I., Zharikov, E.V. et al. Cation-Deficient Sodium–Gadolinium Molybdates of Variable Composition. Simulation of the Properties and Local Structure. Crystallogr. Rep. 68, 537–545 (2023). https://doi.org/10.1134/S1063774523700244

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