The crystal structure of Na3HP2O7 ⋅ H2O from X-ray powder diffraction data

L. S. Ivashkevich, K. A. Selevich, A. S. Lyakhov, A. F. Selevich,  and Yu. I. Petrusevich


The crystal structure of Na3HP2O7 ⋅ H2O has been determined from X-ray powder diffraction data. The structure is monoclinic, space group P21/n (No. 14), with unit cell dimensions a = 10.4242(1) Å, b = 6.8707(1) Å, c = 10.0837(1) Å, β = 99.2258(7)°, V = 712.87(2) Å3, Z = 4, Dm = 2.43 g/cm3 and Dx = 2.41 g/cm3. The structure has been solved by direct methods using EXPO program and refined by FULLPROF package. The final RBragg value was 7.6%. Positions of hydrogen atoms were not defined. There are three sodium cations in the asymmetric unit. Two of them are five-coordinated and one cation has sixfold oxygen coordination. Each HP2O73– anion is hydrogen bonded to its two adjacent neighbours forming infinite chains parallel to the b axis. Water molecules are located in infinite channels extended along the b direction. The oxygen atom of the water molecule is connected with two sodium cations and hydrogen bonded with one oxygen atom of diphosphate group.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.