论文信息 - Isomorphous substitution in non-linear optical KTiOPO4. Powder diffraction and magic angle spinning nuclear magnetic resonance study of (K½Na½)TiOPO4 and (Rb½Na½)TiOPO4

Isomorphous substitution in non-linear optical KTiOPO4. Powder diffraction and magic angle spinning nuclear magnetic resonance study of (K½Na½)TiOPO4 and (Rb½Na½)TiOPO4

The structures of (K½Na½)TiOPO4 and (Rb½Na½)TiOPO4 have been determined from Rietveld analysis of powder diffraction data, the former from a joint analysis of time-of-flight neutron and X-ray data, the latter from constant wavelength neutron data: Pn21a, (K½Na½)TiOPO4a= 12.75613(7)A, b= 10.60426(6)A, c= 6.31869(4)A; (Rb½Na½)TiOPO4a= 12.8273(6)A, b= 10.6052(5)A, c= 6.3347(3)A. 31P and 23Na magic angle spinning NMR spectra have also been obtained for the title compounds and the appropriate end members. Complete ordering of Na in the K(1) site and K or Rb in the K(2) site is demonstrated by both the diffraction and the NMR results. The second-harmonic generation properties of these compounds relative to KTiOPO4 are discussed.

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