Synthesis and Crystal Structure of a Novel Borophosphate Compound with Noncentrosymmetric:Cd_3BPO_7  

作　　者：李洪瑞 高绍康 庄乃峰 吴舒婷 

机构地区：[1]College of Chemistry and Chemical Engineering, Fuzhou University

出　　处：《Chinese Journal of Structural Chemistry》2014年第2期209-215,共7页结构化学（英文）

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.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.

关 键 词：BOROPHOSPHATE crystal structure noneentrosymmetric second harmonicgeneration Cd3BPO7 

分 类 号：O611.3[理学—无机化学]