Syntheses and structures of alkali metal rare earth polyphosphates CsLn(PO3)4 (Ln = La, Ce)

Alkali metal-rare earth polyphosphates, CsLn(PO3)(4) (Ln = La, Ce), were synthesized by the high temperature solution reaction and studied by single-crystal X-ray diffraction technique. They crystallize in the monoclinic space groups P2(1) (Z = 2) and feature infinite PO4 spiral chains linked with neighboring CsO10 and LnO(8) polyhedra. In addition, theoretically calculated energy band structure and density of states (DOS) by the density functional theory (DFT) predict that the solid-state compound CsLa(PO3)(4) possesses insulative character.