Ab initio structural approach on polycrystalline Y2 – xCaxBaNiO5 (0 ≤ x ≤ 0.33) compounds
Abstract
The procedure of ab initio structure solution from conventional X-ray powder diffraction data is successfully applied to a series of Y2–xCaxBaNiO5 compounds (0 ≤ x ≤ 0.33). The study aimed at understanding if the presence of dopants in polycrystalline Y2BaNiO5 compound can influence the success of the structure determination process and at quantifying the substitutional defect. The new code EXPO has been used to obtain the most accurate set of structure factor moduli and to perform the direct methods procedure. It is demonstrated that the substitution on a crystallographic site, as for the above mentioned compound, does not compromise the performance of direct methods. The structural parameters obtained for samples with different x values are compared with those reported in the literature. It is pointed out that the knowledge of the dependence of lattice parameter and cell volume values on the cation site occupancy factors allows the direct determination of the degree of substitution of calcium on yttrium site of the sample.
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Articles in the same Issue
- A new interpretation of reduction in absorption coefficient at and near Laue diffraction maximum in thin and perfect crystals on the basis of dynamical theory of X-ray diffraction
- X-ray diffraction study of poly crystalline Y2BaO4: a test of the new EXPO program
- Ab initio structural approach on polycrystalline Y2 – xCaxBaNiO5 (0 ≤ x ≤ 0.33) compounds
- The crystal structure of a garnet solid solution (Ca0.9Mg0.1)3Al2[SiO4]3 at 295 K and 100 K: Local site behavior – dynamic and static disorder
- Crystal structure, electronic absorption spectra, and crystal field superposition model analysis of Li2Co3(SeO3)4
- Electron crystallography of the polymethylene chain. 1. The crystal structure of n-tritriacontane in the B-polymorph1
- Electron crystallography of the polymethylene chain. 2. The lamellar interface of n-paraffin solid solutions1
- Crystal structures of two 4-bromopyrazole derivatives
- The crystal and molecular structures of some nickel(ll)bis(O-alkyldithiocarbonate)s and nickel(II)bis(N,N-dialkyldithiocarbamate)s: an evaluation of the coordination potential of 1,1-dithiolate ligands in their nickel(II) complexes
- Crystal structures of [bis(triisobutylphosphonium)trisulfane]-di[nonachlorooxodiniobiate(V)], [(((CH3)2CHCH2)3P)2S3][Nb2OCl9]2 and [octachloro(triisobutylphosphinesulfide)-oxodiniobium(V)], [Nb2OCl8{((CH3)2CHCH2)3PS}]
