The Na2−nHn[Zr(Si2O7)]∙mH2O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na+-Ion Migration Paths

Laboratory of Nature-Inspired Technologies and Environmental Safety of the Arctic, Kola Science Centre, Russian Academy of Sciences, Fersmana str. 14, 184209 Apatity, Russia

Samara Center for Theoretical Materials Science, Samara State Technical University, Molodogvardeyskaya Str. 244, 443100 Samara, Russia

Crystallography Department, Institute of Earth Sciences, St. Petersburg State University, University emb. 7/9, 199034 Petersburg, Russia

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Geo Environmental Centre “Geomodel”, Saint–Petersburg State University, Ul’yanovskaya Str. 1, 198504 Petersburg, Russia

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Geological Institute, Kola Science Centre, Russian Academy of Sciences, Fersmana str. 14, 184209 Apatity, Russia

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Nanomaterials Research Centre, Kola Science Centre, Russian Academy of Sciences, Fersmana str. 14, 184209 Apatity, Russia

Author to whom correspondence should be addressed.

Crystals 2020, 10(11), 1016; https://doi.org/10.3390/cryst10111016

Received: 26 October 2020 / Revised: 5 November 2020 / Accepted: 6 November 2020 / Published: 9 November 2020

(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)

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Abstract

The Na_2−nH_n[Zr(Si₂O₇)]∙mH₂O family of minerals and related compounds (n = 0–0.5; m = 0.1) consist of keldyshite, Na₃H[Zr₂(Si₂O₇)₂], and parakeldyshite, Na₂[Zr(Si₂O₇)], and synthetic Na₂[Zr(Si₂O₇)]∙H₂O. The crystal structures of these materials are based upon microporous heteropolyhedral frameworks formed by linkage of Si₂O₇ groups and ZrO₆ octahedra with internal channels occupied by Na⁺ cations and H₂O molecules. The members of the family have been studied by the combination of theoretical (geometrical–topological analysis, Voronoi migration map calculation, structural complexity calculation), and empirical methods (single-crystal X-ray diffraction, microprobe analysis, and Raman spectroscopy for parakeldyshite). It was found that keldyshite and parakeldyshite have the same fsh topology, while Na₂ZrSi₂O₇∙H₂O is different and has the xat topology. The microporous heteropolyhedral frameworks in these materials have a 2-D system of channels suitable for the Na⁺-ion migration. The crystal structure of keldyshite can be derived from that of parakeldyshite by the Na⁺ + O²⁻ ↔ OH⁻ + □ substitution mechanism, widespread in the postcrystallization processes in hyperagpaitic rocks. View Full-Text

Keywords: keldyshite; parakeldyshite; crystal structure; ion migration; transformation; Raman spectroscopy; Voronoi analysis; topology

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MDPI and ACS Style

Kabanova, N.A.; Panikorovskii, T.L.; Shilovskikh, V.V.; Vlasenko, N.S.; Yakovenchuk, V.N.; Aksenov, S.M.; Bocharov, V.N.; Krivovichev, S.V. The Na_2−nH_n[Zr(Si₂O₇)]∙mH₂O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na⁺-Ion Migration Paths. Crystals 2020, 10, 1016. https://doi.org/10.3390/cryst10111016

AMA Style

Kabanova NA, Panikorovskii TL, Shilovskikh VV, Vlasenko NS, Yakovenchuk VN, Aksenov SM, Bocharov VN, Krivovichev SV. The Na_2−nH_n[Zr(Si₂O₇)]∙mH₂O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na⁺-Ion Migration Paths. Crystals. 2020; 10(11):1016. https://doi.org/10.3390/cryst10111016

Chicago/Turabian Style

Kabanova, Natalya A., Taras L. Panikorovskii, Vladimir V. Shilovskikh, Natalya S. Vlasenko, Victor N. Yakovenchuk, Sergey M. Aksenov, Vladimir N. Bocharov, and Sergey V. Krivovichev. 2020. "The Na_2−nH_n[Zr(Si₂O₇)]∙mH₂O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na⁺-Ion Migration Paths" Crystals 10, no. 11: 1016. https://doi.org/10.3390/cryst10111016

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The Na_2−nH_n[Zr(Si₂O₇)]∙mH₂O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na⁺-Ion Migration Paths

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