A rare case of Na/Zn isomorphism in the crystal structure of acentric zincophosphate Na5Zn[Zn(PO4)3].

Olga V Yakubovich, Galina V Kiriukhina, Anatoly S Volkov, Olga V Dimitrova
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Abstract

A microporous zincophosphate with the idealized formula Na5Zn[Zn(PO4)3] was obtained through high-temperature hydrothermal synthesis and characterized by scanning electron microscopy, microprobe analysis and X-ray diffraction. The orthorhombic compound, which crystallizes in acentric space group Pna21 with unit-cell parameters a = 12.9901 (2), b = 16.2647 (3), c = 5.2158 (1) Å and Z = 4, is characterized by a new structure type. Each ZnO4 tetrahedron shares all O atoms with four phosphate tetrahedra to form groups of five polyhedra, that are further linked via oxygen-bridging contacts of Zn- and P-centered tetrahedra in chains aligned in the c-axis direction. These one-periodic structural fragments [Zn(PO4)3]7- define the prismatic habitus of the crystals. The negatively charged zincophosphate chains are balanced by Na+ cations, disposed in an open space between the chains, and somewhat `diluted' with Zn2+, Ca2+ and Mn2+ ions as impurities. A rare case of the Na/Zn occupation of one structural site was found in the structure. Theoretical calculations of possible pathways of alkali metal ion migration through the structure and activation energies revealed that the Li-substituted counterpart Li5Zn[Zn(PO4)3] can be considered as a potential solid electrolyte.

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偏心磷酸锌 Na5Zn[Zn(PO4)3] 晶体结构中罕见的 Na/Zn 同构现象。
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Acta crystallographica Section B, Structural science, crystal engineering and materials
Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
3.60
自引率
5.30%
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0
期刊介绍: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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