Abstract
Two noncentrosymmetric polyphosphates, namely LiCsP2O6 and LiRbP2O6 have been synthesized from the high temperature solution. The structural analysis suggests that both of them crystallize in orthorhombic space group Fdd2 (No.43), with lattice parameters: a = 18.517(4) Å, b = 19.037(4) Å, c = 13.011(3) Å, and Z = 32 for LiRbP2O6, while a = 19.009(13) Å, b = 19.402(13) Å, c = 13.180(9) Å, and Z = 32 for LiCsP2O6. In the structure, the PO4 polyhedra are connected through corner-sharing to form 1D infinite (PO3) ∞ chains stretching along the c axis, which are further linked by the LiO4 polyhedra to construct a 3D framework with two types of tunnels. And the Rb/Cs atoms are filled in or around the periphery of the tunnels to keep the charge equilibrium. The IR spectra verify their structural validity. In addition, other characterizations including the UV−vis−NIR diffuse reflectance spectra, as well as first-principles theoretical studies have been performed on the two compounds.
Published Version
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