Abstract
AbstractSingle crystals of caesium iron hydrogen phosphate, Cs3Fe3H15(PO4)9, 2, were prepared hydrothermally by heating caesium iron dihydrogenphosphate, CsFe(H2PO4)4, 1, with a small amount of water. 2 crystallizes orthorhombic, space group Pna21 (No. 33 Int. Tab.) with Z = 4 and a = 2718(1), b = 908.1(3), c = 1280.8(4) pm.The crystal structure was solved by using 4734 unique reflections I > 2σ(I) with a final wR2 value of 0.0801 (SHELXL‐93).The main feature of the crystal structure are channels formed by combined PO4‐tetrahedra and FeO6‐octahedra along the [001] direction. Cs+ is placed inside of the channels. Effective Coordination Numbers (ECoN), Mean Fictive Ionic Radii (MEFIR), Charge Distribution (CHARDI) and the Madelung Part of Lattice Energy (MAPLE) are calculated for the title compound.
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