Citation:
LI Hong-Rui, GAO Shao-Kang, ZHUANG Nai-Feng, WU Shu-Ting. Synthesis and Crystal Structure of a Novel Borophosphate Compound with Noncentrosymmetric:Cd3BPO7[J]. Chinese Journal of Structural Chemistry,
2014, 33(2): 209-215.
Synthesis and Crystal Structure of a Novel Borophosphate Compound with Noncentrosymmetric:Cd3BPO7
摘要:
A new borophosphate compound Cd3BPO7 (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) Å, V=593.56(20) Å3, Z=4, Dc=5.494 g/cm3, λ(CuKα)=1.5406 Å, F(000)=880, the final R=0.0212 and wR=0.0513 for 1287 observed reflections (I>2σ(I)). In the crystal structure of Cd3BPO7, the Cd(Ⅱ) forms a slightly distorted octahedral geometry, BO33- and PO43- ions linking adjacent Cd(Ⅱ) ions to form a 3D net work. The second harmonic generation (SHG) on powder samples was measured using Kurtz and Perry technique. The result indicates that Cd3BPO7 exhibits a SHG response 2.2 times larger than that of potassium dihydrogen phosphate (KDP) and is phase-matchable.
English
Synthesis and Crystal Structure of a Novel Borophosphate Compound with Noncentrosymmetric:Cd3BPO7
Abstract:
A new borophosphate compound Cd3BPO7 (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) Å, V=593.56(20) Å3, Z=4, Dc=5.494 g/cm3, λ(CuKα)=1.5406 Å, F(000)=880, the final R=0.0212 and wR=0.0513 for 1287 observed reflections (I>2σ(I)). In the crystal structure of Cd3BPO7, the Cd(Ⅱ) forms a slightly distorted octahedral geometry, BO33- and PO43- ions linking adjacent Cd(Ⅱ) ions to form a 3D net work. The second harmonic generation (SHG) on powder samples was measured using Kurtz and Perry technique. The result indicates that Cd3BPO7 exhibits a SHG response 2.2 times larger than that of potassium dihydrogen phosphate (KDP) and is phase-matchable.
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Key words:
- borophosphate
- / crystal structure
- / noncentrosymmetric
- / second harmonic generation
- / Cd3BPO7
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