Isomorphous substitution in non-linear optical KTiOPO4: powder diffraction studies of K0.5RB0.5SnOPO4, K0.5Na0.5 Ti0.5Sn0.5OPO4, Na0.5Rb0.5 Ti0.5Sn0.5OPO4 and K0.5Rb0.5 Ti0.5Sn0.5OPO4

作者: Susan J. Crennell , Anthony K. Cheetham , James A. Kaduk , Richard H. Jarman

DOI: 10.1039/JM9920200785

关键词: CrystallographySubstitution (logic)Materials scienceIsomorphous substitutionPowder diffractionRietveld refinementMaterials ChemistryGeneral chemistry

摘要: The structures of K0.5Rb0.5SnOPO4, K0.5Na0.5Ti0.5Sn0.5OPO4, Na0.5Rb0.5Ti0.5Sn0.5OPO4 and K0.5Rb0.5Ti0.5Sn0.5OPO4 have been determined through joint Rietveld analysis time-of-flight neutron X-ray powder diffraction data: Pn21a, K0.5Rb0.5SnOPO4a= 13.2382(4)A, b= 10.7083(3)A, c= 6.5581(2)A, V= 929.66(6)A3; K0.5Na0.5Ti0.5Sn0.5OPO4a= 12.8826(4)A, 10.6384(4)A, 6.3898(2)A, 875.72(8)A3; Na0.5Rb0.5 Ti0.5Sn0.5OPO4a= 13.1435(5)A, 10.6433(3) A, 6.5478(3)A, 915.97(4)A3; K0.5Rb0.6Ti0.5Sn0.5OPO4a= 13.0440(5)A, 10. 6304(4)A, 6. 4961(3)A, 900. 8(1)A3. ordering Na in other KTP isomorphs is reduced by Sn substitution into the framework, while partial cation seen K0.6Rb0.5TiOPO4 decreases only slightly K0.5Rb0.5Ti0.5Sn0.5OPO4. preference for one two Ti sites, Ti(2), unaltered K.

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