Two potassium rare-earth polyphosphates KLn(PO3)4 (Ln=Ce, Eu): Structural, optical, and electronic properties |
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Authors: | Jing Zhu Wen-Dan Cheng Hao Zhang Yu-De Wang |
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Institution: | aDepartment of Material Science and Engineering, Yunnan University, Kunming 650091, People's Republic of China;bState Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China |
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Abstract: | Two potassium rare-earth polyphosphate single-crystals KLn(PO3)4 (Ln=Ce (1), Eu (2)) have been synthesized by the high-temperature solution reaction and characterized by single-crystal X-ray diffraction. The two isostructural compounds crystallize in the monoclinic system with space group P21, and all cell parameters shrink with the decrease of Ln3+ ion radius. The main structural feature is (PO3)44− wavy chains and infinite tunnels delimited by LnO8 and KO8 polyhedra. The energy band structures, density of states (DOS), and optical response functions for 1 have been calculated with the density functional theory (DFT) method, and the dielectric functions and refractive indices have been discussed. The measurements of the absorption and emission spectra show that 1 exhibits the ultraviolet emissions, and 2 displays the characteristic yellow-red emissions of Eu3+. |
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Keywords: | Inorganic compounds X-ray diffraction Crystal structure Optical properties |
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