CATION-DEFICIENT SODIUM–GADOLINIUM MOLYBDATES OF VARIABLE COMPOSITION. SIMULATION OF THE PROPERTIES AND LOCAL STRUCTURE

V. B. Dudnikova; Дудникова В. Б.; D. I. Antonov; Антонов Д. И.; E. V. Zharikov; Жариков Е. В.; N. N. Eremin; Еремин Н. Н.

doi:10.31857/S0023476122600550

CATION-DEFICIENT SODIUM–GADOLINIUM MOLYBDATES OF VARIABLE COMPOSITION. SIMULATION OF THE PROPERTIES AND LOCAL STRUCTURE

Authors: Dudnikova V.B.¹, Antonov D.I.², Zharikov E.V.³, Eremin N.N.¹
Affiliations:
1. Moscow State University, 119991, Moscow
2. Lomonosov Moscow State University, Moscow, 119991 Russia
3. Prokhorov General Physics Institute of the Russian Academy of Sciences, Moscow, 119991 Russia
Issue: Vol 68, No 4 (2023)
Pages: 536-545
Section: КРИСТАЛЛОХИМИЯ
URL: https://rjmseer.com/0023-4761/article/view/673380
DOI: https://doi.org/10.31857/S0023476122600550
EDN: https://elibrary.ru/JOPMOH
ID: 673380

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Abstract

Cation-deficient Na_2–3xGd_xMoO₄ 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.

Keywords

SODIUM–GADOLINIUM MOLYBDATES, PROPERTIES AND LOCAL STRUCTURE

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