Research output: Contribution to journal › Article › peer-review
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. / Kabanova, Natalya A.; Panikorovskii, Taras L.; Shilovskikh, Vladimir V.; Vlasenko, Natalya S.; Yakovenchuk, Victor N.; Aksenov, Sergey M.; Bocharov, Vladimir N.; Krivovichev, Sergey V.
In: Crystals, Vol. 10, No. 11, 1016, 11.2020, p. 1-14.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - The na2−nhn[zr(Si2o7)]·mh2o minerals and related compounds (n = 0–0.5; m = 0.1)
T2 - Structure refinement, framework topology, and possible na+-ion migration paths
AU - Kabanova, Natalya A.
AU - Panikorovskii, Taras L.
AU - Shilovskikh, Vladimir V.
AU - Vlasenko, Natalya S.
AU - Yakovenchuk, Victor N.
AU - Aksenov, Sergey M.
AU - Bocharov, Vladimir N.
AU - Krivovichev, Sergey V.
N1 - Funding Information: This work was supported by the Kola Science Center of Russian Academy of Sciences (Project 0226-2019-0011) and funded by the Russian Foundation for Basic Research (Grant 18-29-12039). N.A.K. thanks the Ministry of Education and Science of the Russian Federation for financial support within grant No. 0778-2020-0005. Funding Information: Acknowledgments: Technical support by the SPbSU X-ray Diffraction and ‘Geomodel’ Resource Centers is gratefully acknowledged. There are two anonymous reviewers are thanked for fruitful remarks and corrections. Funding Information: anisotropic parameters of atomic displacements in parakeldyshite. of atomic displacements in parakeldyshite. Author Contributions: N.A.K. and T.L.P. designed the study. V.V.S. and N.S.V. performed microprobe analyses, V.N.Y. provide samples for investigation. V.N.B. performed Raman spectroscopy measurements, T.L.P. performed aVn.dNi.nYt.erpprroevteiddeS insagmle-pclreyss tafol rX -irnavyedsitfifgraatcitoionn. eVx.pNe.rBim. epnetrsf.oNrm.Ae.dK .,RTa.Lm.Pa.na nsdpSe.cMtr.oAsc. owpryotemtheeasdurraefmt peanptes,r . TS..VL..KP.. performed and interpreted Single-crystal X-ray diffraction experiments. N.A.K., T.L.P. and S.M.A. wrote the draft paper. S.V.K. supervising, review and editing. All authors have read and agreed to the published version 0o2f2 t6h-e2 0m19a-n0u0s1c1r)ipant.d funded by the Russian Foundation for Basic Research (Grant 18-29-12039). N.A.K. thanks the Ministry of Education and Science of the Russian Federation for financial support within grant No. 0778-2020-0005. Publisher Copyright: © 2020 by the authors. Licensee MDPI, Basel, Switzerland. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/11
Y1 - 2020/11
N2 - The Na2−nHn[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.
AB - The Na2−nHn[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.
KW - Crystal structure
KW - Ion migration
KW - Keldyshite
KW - Parakeldyshite
KW - Raman spectroscopy
KW - Topology
KW - Transformation
KW - Voronoi analysis
UR - http://www.scopus.com/inward/record.url?scp=85096026433&partnerID=8YFLogxK
U2 - 10.3390/cryst10111016
DO - 10.3390/cryst10111016
M3 - Article
AN - SCOPUS:85096026433
VL - 10
SP - 1
EP - 14
JO - Liquid Crystals Today
JF - Liquid Crystals Today
SN - 1358-314X
IS - 11
M1 - 1016
ER -
ID: 75306499