Single crystal structure and SHG of defect pyrochlores CsB{sup V}MoO{sub 6} (B{sup V}=Nb,Ta)

• Published in: Journal of solid state chemistry Vol. 241
• Main Authors: Fukina, D.G., Suleimanov, E.V., Yavetskiy, R.P., Fukin, G.K., Boryakov, A.V., Borisov, E.N., Borisov, E.V., Surodin, S.I., Saharov, N.V.
• Format: Journal Article
• Language: English
• Published: United States 15.09.2016
• Subjects: CRYSTAL STRUCTURE; DIFFRACTION METHODS; HARMONIC GENERATION; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; LITHIUM; MONOCRYSTALS; NIOBATES; NONLINEAR OPTICS; OPTICAL PROPERTIES; POLARIZABILITY; PYROCHLORE; SPACE GROUPS; X RADIATION; X-RAY DIFFRACTION
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/J.JSSC.2016.06.011

The crystal structure and non-linear optical properties of CsNbMoO{sub 6} and CsTaMoO{sub 6} defect pyrochlores have been studied. The single crystals of these compounds grown by the flux method possess an octahedral faceting and reach up to 50 µm in size. The crystal structures of CsB{sup V}MoO{sub 6} (B{sup V}=Nb, Ta) were investigated by X-ray diffraction method. Both compounds crystallize in the cubic symmetry with noncentrosymmetric space group F-43m. The second harmonic generation of CsNbMoO{sub 6} and CsTaMoO{sub 6}was found to be 1.6×10{sup −2} and 8.5×10{sup −4} of lithium niobate, correspondingly. It has been determined that distortions of [MO{sub 6}] polyhedra (M=Nb, Ta, Mo) as well as polarizability and covalency of Nb–O and Ta–O bonds have a great effect on the second harmonic generation. - Highlights: • CsNbMoO{sub 6} and CsTaMoO{sub 6} homogeneous single crystals have been grown. • The crystal structure of CsTaMoO{sub 6} has been studied. • Nonlinear optical properties of CsNbMoO{sub 6} and CsTaMoO{sub 6} have been found. • The microscopic origin of the second harmonic generation (SHG) response have been identified.