1997/11/01 by N. Anisimova, N. Yu. Anisimova, N. Chudinova +3
Environmental Science · Materials Science · #Chemical Synthesis and Characterization #Crystal Structures and Properties #X-ray Diffraction in Crystallography
paper · doi:10.1002/zaac.19976231106
Abstract Single crystals of potassium iron hydrogen phosphate, KFe 3 (HPO 4 ) 2 (H 2 PO 4 ) 6 · 4 H 2 O, were prepared hydrothermally by heating a mixture of Fe 2 O 3 , H 3 PO 4 and K 2 CO 3 with a small amount of water. It crystallizes monoclinic, space group C2/c (N° 15 Int. Tab.) with Z = 4 and a = 1701(2), b = 960.4(5), c = 1750(1) pm, β = 90.88(7)°. The crystal structure was solved by using 1716 unique reflections F 0 > 4σ(F 0 ) with a final wR2 value of 0.126 (SHELXL‐93). The main feature of the crystal structure are layers formed by PO 4 ‐tetrahedra around the FeO 6 ‐octahedra parallel to (001). K + and H 2 O molecules connect these layers. 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. The existence of hydrogen bonds is confirmed by these calculations.