Synthesis and Structure Characterization of Piperazine-1,4-diium Triphosphate

[C ₄ N ₂ H ₁₂ ] ₂ HP ₃ O ₁₀ · H ₂ O, a new hydrate organic cation monohydrogeno-triphosphate, has been synthesized and characterized by X-ray diffraction, IR spectroscopy, mass angle spinning (MAS), NMR, and thermal analysis. The title compound crystallizes in a monoclinic unit cell with a = 11.072(5), b = 12.324(2), c = 13.122(5) Å, β = 93.85(5)°, Z = 4, V = 1787(1) Å ³ , and a noncentrosymmetric space group P2 ₁ (no. 4). Crystal structure is determined and refined to R = 0.057 using 4262 independent reflections. The atomic arrangement can be described as a typical layers organization. Layers built by HP ₃ O ₁₀ ^4? anions and water molecules are parallel to the (a, b) planes. Between these layers the piperazinium cations, which form hydrogen bonds with oxygen atoms of the triphosphate anion, are located.