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CO₂ article234234 π-stacks This research provides an ab initio solution and refinement of the crystal structure of Ca(BF4)2·xH2O from laboratory powder diffraction data, addressing longstanding uncertainties about the hydration state and structural arrangement of this compound. The findings are significant for the development of calcium-based rechargeable batteries, as they clarify the composition and hydrogen-bonding framework crucial for understanding the material's properties and behavior, particularly in electrochemical applications. Key Takeaways: 1. The study determines that the crystal structure of the hydrated phase is best formulated as Ca(H2O)4(BF4)2, with four water molecules directly coordinated in [CaO4F4] square antiprisms, thereby resolving previous ambiguities regarding the hydration number (x) in Ca(BF4)2·xH2O. 2. Structural analysis reveals that the compound forms mono-dimensional infinite ribbons through sharing of F corners between [CaO4F4] square antiprisms and [BF4] tetrahedra, with these ribbons interconnected by a complex network of H⋯F and H⋯O hydrogen bonds, completing a three-dimensional cohesion. 3. The research establishes the isostructural relationship between Ca(H2O)4(BF4)2 and calcium perchlorate tetrahydrate, Ca(ClO4)2·4H2O, and highlights the potential for anisotropic physical properties due to the hydrogen-bonded ribbon architecture, suggesting avenues for further investigation relevant to material performance in battery technologies.

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