Thermal evolution of phosphates and sulfates witn an antiperovskite-type structure: thermal expansion and phase transitions

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Abstract

In this study, we present an investigation of the thermal behavior of natural and synthetic phosphates and sulfates with an antiperovskite-type structure, where the anion-centered octahedron is the main structural unit. We discuss examples of the thermal behavior of antiperovskites with classical and hexagonal 3D frameworks (K3SO4F, Rb3SO4F, synthetic analogue of kogarkoite Na3SO4F, galeite Na15(SO4)5ClF4, schairerite Na21(SO4)7ClF6); with one-dimensional (1D) chains of corner- and face-sharing octahedra (nacaphite Na2CaPO4F and its synthetic dimorph, synthetic analogue of moraskoite Na2CaPO4F, nefedovite Na5Ca4(PO4)4F); and with clusters represented by trimers of anion-centered octahedra (synthetic analogue of arctite (Na5Ca)Ca6Ba(PO4)6F3). Based on the obtained data, some general patterns were identified, depending on the structural topology and thermal stability of antiperovskites.

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About the authors

M. S. Avdontceva

St. Petersburg State University

Author for correspondence.
Email: m.avdontceva@spbu.ru
Russian Federation, St. Petersburg

A. A. Zolotarev

St. Petersburg State University

Email: m.avdontceva@spbu.ru
Russian Federation, St. Petersburg

M. G. Krzhizhanovskaya

St. Petersburg State University

Email: m.avdontceva@spbu.ru
Russian Federation, St. Petersburg

S. V. Krivovichev

St. Petersburg State University; Kola Science Centre RAS

Email: m.avdontceva@spbu.ru
Russian Federation, St. Petersburg; Apatity

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Supplementary files

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2. Fig. 1. Crystal structures: Na3OCl, octahedron [ONa6] (a); sulfohalite Na6(SO4)2FCl, octahedra [FNa6] and [ClNa6] linked by common vertices (b).

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3. Fig. 2. Projections onto the (010) plane of the crystal structures: stretcherite BaCa12(SiO4)4(PO4)2F2O (zadovite group) (a); aravaite BaCa12(SiO4)4(PO4)2F2O (b); aryegylatite BaCa12(SiO4)4(PO4)2F2O (arctite group) (c). The dotted line shows the anion-centered modules.

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4. Fig. 3. Crystal structures of low- and high-temperature modifications of K3SO4F (a) and Rb3SO4F (b) in projections onto the (010) and (001) planes and the thermal expansion coefficients for both compounds.

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5. Fig. 4. Crystal structures of low- and high-temperature modifications of kogarkoite (a), shirerite (b), galeite (c) and thermal expansion coefficients.

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6. Fig. 5. Crystal structures of polymorphic modifications of Na2CaPO4F in projection onto the plane (010) (a, b) and morascoite (c), as well as thermal expansion coefficients.

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7. Fig. 6. Crystal structure of nefedovite in projection onto planes (001) and (010), coefficients of thermal expansion tensor (a), rotation of tetrahedrons in the crystal structure of nefedovite (b).

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8. Fig. 7. Crystal structure of arctite in projection onto the (010) plane and thermal expansion coefficients. The dotted line shows a trimer of anion-centered octahedra.

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