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Abstract The apatite-type crystal Pb10V6O25 has been grown from high temperature solution by spontaneous crystallization. It crystallizes in the hexagonal space group P63/m with lattice parameters a = 10.1045(6) A, c = 7.3503(6) A… Click to show full abstract
Abstract The apatite-type crystal Pb10V6O25 has been grown from high temperature solution by spontaneous crystallization. It crystallizes in the hexagonal space group P63/m with lattice parameters a = 10.1045(6) A, c = 7.3503(6) A and Z = 1. The structure of Pb10V6O25 is composed of Pb(1)O9 polyhedra and VO4 tetrahedra, which form infinite Pb(1)V6O24 three-dimension (3D) framework with hexagonal star tunnels along the c axis, where Pb(2)3O(4) groups are filled. The band gap for Pb10V6O25 is calculated to be 2.86 eV, from the UV–Vis–NIR diffuse reflectance spectrum. First-principles calculations are performed to elucidate the electronic structure and optical properties. Thermal behavior and vibration spectroscopy of Pb10V6O25 are also reported in this work.
Journal Title: Journal of Molecular Structure
Year Published: 2018
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