Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 6 (December 2013)

research papers

Acta Cryst. (2013). B69, 584-588    [ doi:10.1107/S2052519213024093 ]

Sodium manganese fluorosulfate with a triplite structure

P. Barpanda, C. D. Ling, G. Oyama and A. Yamada

Abstract: The crystal structure of the NaMnSO4F fluorosulfate phase prepared by low-temperature solid-state synthesis has been solved and refined by the Rietveld analysis of synchrotron X-ray powder diffraction data. Isostructural to the naturally occurring triplite family of minerals, this compound crystallizes in monoclinic C2/c symmetry (No. 15) with unit-cell parameters of a = 13.77027 (17), b = 6.63687 (8), c = 10.35113 (14) Å, [beta] = 121.4795 (3)° and V = 806.78 (2) Å3. Its structure is built of edge-sharing chains of distorted MO4F2 octahedra, which are interconnected by constituent SO4 tetrahedra to form a robust three-dimensional polyanionic framework. MO4F2 octahedra are randomly occupied by Na and Mn with close to 1:1 occupancy. This random mixing of cations among polyhedral building blocks means that there are no channels for Na-ion conduction, rendering it electrochemically inactive. The structure is discussed and compared with other known alkali metal fluorosulfates as well as to naturally occurring triplite-type minerals.

Keywords: sodium-ion battery cathodes; fluorosulfates; triplite; disorder.

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[ doi:10.1107/S2052519213024093/kd5072sup4.pdf ]
SEM image and electrochemical performance of NaMnSO4F triplite phase


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