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://journals.rcsi.science/0023-4761/article/view/137427
DOI: https://doi.org/10.31857/S0023476122600550
EDN: https://elibrary.ru/JOPMOH
ID: 137427

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Abstract
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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

References

Mo F., Zhou L., Pang Q. et al. // Ceram. Int. 2012. V. 38. P. 6289. https://doi.org/10.1016/j.ceramint.2012.04.084
Li L., Dong D., Zhang J. et al. // Mater. Lett. 2014. V. 131. P. 298. https://doi.org/10.1016/j.matlet.2014.05.205
Zhao C., Yin X., Huang F. et al. // J. Solid State Chem. 2011. V. 184. P. 3190. https://doi.org/10.1016/j.jssc.2011.09.025
Zharikov E.V., Zaldo C., Diaz F. // MRS Bull. 2009. V. 34. P. 271. https://doi.org/10.1557/mrs2009.78
Wu L., Chen Z., Wu Y. et al. // Cryst. Res. Technol. 2016. V. 51. P. 137. https://doi.org/10.1002/crat.201500228
Bi W., Meng Q., Sun W. et al. // Ceram. Int. 2017. V. 43. P. 1460. https://doi.org/10.1016/j.ceramint.2016.10.114
Zhang L., Meng Q., Sun W. et al. // Ceram. Int. 2021. V. 47. P. 670. https://doi.org/10.1016/j.ceramint.2020.08.175
Li A., Li Z., Pan L. et al. // J. Alloys Compd. 2022. V. 904. P. 164087. https://doi.org/10.1016/j.jallcom.2022.164087
Майер А.А., Провоторов M.B., Балашов В.А. // Успехи химии. 1973. Т. 42. С. 1788.
Кузьмичева Г.М., Рыбаков В.Б., Панютин В.Л. и др. // Журн. неорган. химии. 2010. Т. 55. С. 1534. https://doi.org/10.1134/S0036023610090196
Li A., Li J., Chen Z. et al. // Mater. Express. 2015. V. 5. P. 527. https://doi.org/10.1166/mex.2015.1269
Дудникова В.Б., Жариков Е.В. // ФТТ. 2017. Т. 59. С. 847.
Дудникова В.Б., Жариков Е.В. // Кристаллография. 2018. Т. 63. С. 184. https://doi.org/10.7868/S0023476118020030
Zharikov E.V., Dudnikova V.B., Zinovieva N.G. et al. // J. Alloys Compd. 2022. V. 896. P. 163083. https://doi.org/10.1016/j.jallcom.2021.163083
Kröger F.A., Vink H.J. // Solid State Phys. 1956. V. 3. P. 307. https://doi.org/10.1016/S0081-1947(08)60135-6
Kuz'micheva G.M., Kaurova I.A., Rybakov V.B. et al. // CrystEngComm. 2016. V. 18. P. 2921. https://doi.org/10.1039/c5ce02570b
Zharikov E.V., Subbotin K.A., Titov A.I. et al. // Cryst. Res. Technol. 2020. V. 55. P. 1900238. https://doi.org/10.1002/crat.201900238
Субботин К.А., Титов А.И., Лис Д.А. и др. // Кристаллография. 2020. Т. 65. С. 180. https://doi.org/10.31857/S0023476120020265
Morozov V., Arakcheeva A., Redkin B. et al. // Inorg. Chem. 2012. V. 51. P. 5313. https://doi.org/10.1021/ic300221m
Prewitt C.T. // Solid State Commun. 1970. V. 8. P. 2037. https://doi.org/10.1016/0038-1098(70)90687-3
Keve E.T., Abrahams S.C., Bernstein J.L. // J. Chem. Phys. 1971. V. 54. P. 3185. https://doi.org/10.1063/1.1675308
Dudnikova V.B., Zharikov E.V., Eremin N.N. // Mater. Today Commun. 2020. V. 23. P. 101180. https://doi.org/10.1016/j.mtcomm.2020.101180
Dardenne K., Bosbach D., Denecke M.A. et al. // Speciation Techniques and Facilities for Radioactive Materials at Synchrotron Light Sources. Workshop Proceedings, Karlsruhe, Germany. 18–20 September 2006. P. 193.
Kuz'micheva G.M., Khramov E.V., Kaurova I.A. // Struct. Chem. 2021. V. 32. P. 321. https://doi.org/10.1007/s11224-020-01641-6
Gale J.D. // Z. Kristallogr. 2005. V. 220. P. 552.
Dick B.G., Overhauser A.W. // Phys. Rev. 1958. V. 112. P. 90.
Vinograd V.L., Bosbach D., Winkler B. et al. // Phys. Chem. Chem. Phys. 2008. V. 10. P. 3509. https://doi.org/10.1039/b801912f
Дудникова В.Б., Жариков Е.В. // ФТТ. 2017. Т. 59. С. 841.
Урусов В.С., Еремин Н.Н. Атомистическое компьютерное моделирование структуры и свойств неорганических кристаллов и минералов, их дефектов и твердых растворов. M.: ГЕОС, 2012. 428 с.
Schieber M., Holmes L. // J. Appl. Phys. 1964. V. 35. P. 1004. https://doi.org/10.1063/1.1713352
The international database PCPDFWIN. V. 2.02, 1999. JCPDS. Card 25-0828 of the PDF catalogue.