Synthesis and Crystal Structure of a Novel Borophosphate Compound with Noncentrosymmetric: Cd₃BPO₇

【摘要】 A new borophosphate compound Cd3 BPO7(Mr = 490.98) has been successfully synthesized by conventional high temperature solid state reaction for the first time and its structure was determined by single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group Pna21, with a = 13.247(3), b = 8.8217(18), c = 5.0792(10), V = 593.56(20)3, Z = 4, Dc = 5.494 g/cm3, λ(CuKα) = 1.5406, F(000) = 880, the final R = 0.0212 and wR = 0.0513 for 1287 observed reflections(I > 2σ(I)). In the crystal structure of Cd3 BPO7, the Cd(II) forms a slightly distorted octahedral geometry, BO3 3- and PO4 3- ions linking adjacent Cd(II) ions to form a 3D network. The second harmonic generation(SHG) on powder samples was measured using Kurtz and Perry technique. The result indicates that Cd3 BPO7 exhibits a SHG response 2.2 times larger than that of potassium dihydrogen phosphate(KDP) and is phase-matchable.更多还原

【Abstract】 A new borophosphate compound Cd3 BPO7(Mr = 490.98) has been successfully synthesized by conventional high temperature solid state reaction for the first time and its structure was determined by single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group Pna21, with a = 13.247(3), b = 8.8217(18), c = 5.0792(10), V = 593.56(20)3, Z = 4, Dc = 5.494 g/cm3, λ(CuKα) = 1.5406, F(000) = 880, the final R = 0.0212 and wR = 0.0513 for 1287 observed reflections(I > 2σ(I)). In the crystal structure of Cd3 BPO7, the Cd(II) forms a slightly distorted octahedral geometry, BO3 3- and PO4 3- ions linking adjacent Cd(II) ions to form a 3D network. The second harmonic generation(SHG) on powder samples was measured using Kurtz and Perry technique. The result indicates that Cd3 BPO7 exhibits a SHG response 2.2 times larger than that of potassium dihydrogen phosphate(KDP) and is phase-matchable.更多还原