Structure refinement, infrared and Raman spectra of KDyP4O12

Crystals of KDyP4O12 have been grown by the flux technique and characterized by single-crystal X-ray diffraction. KDyP4O12 crystallizes in the monoclinic C2/c space group with lattice parameters: a=7.8158(3), b=12.3401(5), c=10.4382(3) Å, β=111.053°(2), V=939.6(4) Å3, Z=4. The crystal structure has been refined yielding a final R(F2)=0.034 and Rw(F2)=0.082 for 902 independent reflections (Fo2≥2σ(Fo2)). The structure of KDyP4O12 consists of DyO8 polyhedra and cyclotetraphosphate P4O12 groups sharing oxygen atoms to form a three-dimensional framework, delimiting intersecting tunnels in which the potassium ion is located. Each K+ ion is bonded to 10 oxygen atoms. The energies of the vibrational modes of the crystal were obtained from measurements of the infrared and Raman spectra.