منابع مشابه
Global Rietveld Refinement
Global optimisation methods of structure determination from powder diffraction data have risen to prominence in a relatively short space of time and they now constitute a key approach in the examination of polycrystalline molecular organic materials. A correctly formulated global optimisation approach may be regarded as a "global Rietveld refinement" that is capable of delivering accurate cryst...
متن کاملRietveld refinement of Y2GeO5
Y(2)GeO(5) (yttrium germanium penta-oxide) was synthesized by solid-state reaction at 1443 K. The arrangement, which has monoclinic symmetry, is isostructural with Dy(2)GeO(5) and presents two independent sites for the Y atoms. Around these atoms there are distorted six-coordinated YO(6) octa-hedra and seven-coordinated YO(7) penta-gonal bipyramids. The YO(7) polyhedra are linked together, shar...
متن کاملParametric Rietveld refinement
In this paper the method of parametric Rietveld refinement is described, in which an ensemble of diffraction data collected as a function of time, temperature, pressure or any other variable are fitted to a single evolving structural model. Parametric refinement offers a number of potential benefits over independent or sequential analysis. It can lead to higher precision of refined parameters, ...
متن کاملCrystal structure of Na2HfSi2O7 by Rietveld refinement
The structure of triclinic disodium hafnium disilicate, Na2HfSi2O7, has been determined by laboratory powder X-ray diffraction and refined by the Rietveld refinement. The structure is a framework made of alternate layers of HfO6 octa-hedra and SiO4 tetra-hedra linked by common O atoms. Sodium atoms are located in the voids of the framework, aligned into tunnels along the [010] direction. Na2HfS...
متن کاملRietveld refinement of the mixed boracite Fe1.59Zn1.41B7O13Br
The structural characterization of the new iron-zinc hepta-borate bromide with composition Fe(1.59)Zn(1.41)B(7)O(13)Br, prepared by chemical transport is reported. A rigid-body model with constrained generalized coordinates was defined in order to hold the positions of the B atoms at reasonable inter-atomic distances that typically would reach unacceptable values because of the weak scattering ...
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ژورنال
عنوان ژورنال: Journal of Applied Crystallography
سال: 1999
ISSN: 0021-8898
DOI: 10.1107/s0021889898009856