Abstract
A new calcium iron phosphate Ca0.5FeHP3O10 was synthesized under hydrothermal conditions at 453K and studied by single-crystal X-ray diffraction at room temperature. It crystallized in monoclinic space group C2/c with lattice parameters a = 12.102(3) Å, b = 8.459(2) Å, c = 9.387(3) Å, β = 112.21(2) °, V = 889.7(4) Å3 and Z = 4. The final agreement factors are R (F2) = 0.027 and wR (F2) = 0.073. The anionic framework of the title compound consists of FeO6 octahedra linked by hydrogentriphosphate HP3O10 anions to form a three-dimensional framework containing tunnels parallel to c-axis where Ca2+ cations are located. The structural model was validated by bond valence sum (BVS), distortion indices (DI) and charge distribution (CD) methods. Ca2+ and H+ pathways migration simulation was studied by BVSE model.