cm051577o_si_001.cif (391.35 kB)

Crystal Structure and Thermochemical Properties of a First Scandium Borophosphate, Sc(H2O)2[BP2O8]·H2O

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posted on 07.02.2006 by Bastian Ewald, Yurii Prots, Christian Kudla, Daniel Grüner, Raul Cardoso-Gil, Rüdiger Kniep
Crystalline samples of scandium borophosphate, Sc(H2O)[BP2O8]·H2O, were synthesized hydrothermally from acidic suspensions of scandium sesquioxide and boric and phosphoric acid at 443 K. The chiral crystal structure (space group P6522 (No. 179), a = 957.52(3) pm, c = 1581.45(6) pm, Z = 6) was solved from single-crystal data and contains helical chain anions of alternating borate and phosphate tetrahedra interconnected by ScO4(H2O)2 coordination octahedra. On thermal treatment, a reversible release of the hydrate water from the structural channels is observed, and rehydation appears as soon as the compound is exposed to air moisture for at least 1 day. X-ray powder diffractions show that the structure is retained during the de-/rehydration process. Both the crystal structure of the dehydrated phase, Sc(H2O)2[BP2O8] (a = 953.5(1) pm, c = 1576.8(2) pm), and that of the rehydrated phase, which is identical to the hydrothermal product, were refined from X-ray powder data with Rietveld methods. When the dehydrated phase is exposed to an ammonia atmosphere, NH3 absorption is observed.