Abstract
Two alkali–metal germanium phosphates, namely, NaGe 2P 3O 12 and Cs 2GeP 4O 13, have been synthesized by the solid-state reactions and their structures determined by single-crystal X-ray diffraction. The structure of NaGe 2P 3O 12 features a Nasicon-type structure, crystallizing in space group R 3 ¯ with a = 8.109(2), c = 21.536(8) (Å), V = 1226.3(6) Å 3, Z = 6, R 1 = 0.0383 and ωR = 0.0960; Cs 2GeP 4O 13 crystallizes in triclinic space group P 1 ¯ with a = 9.420(3), b = 10.209(4), c = 12.407(4) (Å), α = 104.136(6), β = 108.132(5), γ = 95.338(6)°, V = 1081.0(7) Å 3, Z = 2, R 1 = 0.0445 and ωR = 0.1117. Additionally, the calculations of band structure and density of states were performed with the density functional theory method for the title compounds. The results show that the solid-state compounds of NaGe 2P 3O 12 and Cs 2GeP 4O 13 are insulator with indirect band-gap of 3.529 and 3.888 eV, respectively.
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