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Satellite Reflections (satellite + reflection)
Selected AbstractsAutomatic indexing of area-detector data of periodic and aperiodic crystalsJOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 2 2002Katrin Pilz An autoindexing procedure is described that produces the indexing of diffraction data of aperiodic crystals. The procedure has been designed for indexing the data obtained with an area detector, but it can also be applied to data obtained with a single-point detector. The essential step in the indexing process is the ability to discriminate between reflections that fit to a reciprocal lattice, the satellite reflections and possible reflections that do not belong to this indexing. To achieve this goal, the refinement of the orientation matrix and the diffractometer parameters is made an intrinsic part of the process of indexing. The proposed autoindexing procedure has been implemented in a computer program called BAYINDEX. Successful application to data sets of three different one-dimensionally modulated structures, one two-dimensionally modulated structure and a periodic crystal is presented. Very good agreement between experimental and theoretical reflection positions is found. The indexing produced by BAYINDEX can serve as the basis for integration routines. [source] Single crystal X-ray study of the modulated structure in Ga2XTe3 with the defect zinc-blende structurePHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 5 2009S. Kashida Abstract Ga2Te3 crystallizes into the zinc-blende structure, where one third of the cation sites is vacant. Single crystal X-ray diffraction studies on quenched and annealed Ga2Te3 and CuGaTe2 crystals are reported. The obtained diffraction maps show, other than the zinc-blende type main reflections, satellite reflections at q1,1/17[110]c in quenched Ga2Te3 crystals and q2,1/20[210]c in annealed Ga2Te3 crystals, where the subscript c means the cubic sub-lattice. The analysis of the satellite reflections shows that the modulation is two dimensional, and is ascribed to a coupled mode of the amplitude type modulation caused by Ga vacancies and the displacive modulation of surrounding Te atoms, which has the polarization vector along the <001>c direction. The nature of the atomic modulations is discussed and the origin of the modulation is ascribed to Jahn-Teller type distortions around Ga vacancies. The experiments done on CuGaTe2 crystals indicate that the cation disorder compound sphalerite type CuGaTe2 contain the same modulated structure as Ga2Te3 crystals, but the cation ordered compound chalcopyrite type CuGaTe2 does not show the modulation. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Modulated crystal structure of incommensurate low tridymiteACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2009Heribert A. Graetsch The incommensurately modulated crystal structure of low SiO2 tridymite was refined based on single-crystal X-ray diffraction data in the superspace group Cc(,0,)0. The data set consists of 885 main reflections, 1751 first-order, 924 second-order and 119 third-order satellite reflections with I > 3,(I). The modulation is mainly made up from cooperative twistings of the rigid SiO4 tetrahedra. Two orders of displacement waves are used to describe the modulation of the Si atoms and three orders for the O atoms. The maximal amplitudes are ca 0.6,Å. O atoms bridging pairs of tetrahedra in cis and trans configurations show different positional modulation patterns. The anisotropic displacement parameters (ADPs) are also modulated. A correlation between ADP modulations and positional modulations was found. [source] Incommensurate structure of Ca2Al2O5 at high temperatures , structure investigation and Raman spectroscopyACTA CRYSTALLOGRAPHICA SECTION B, Issue 4 2008Biljana Lazic A high-temperature X-ray diffraction study revealed that brownmillerite-type Ca2Al2O5 transforms to an incommensurately modulated structure at elevated temperatures. Single crystals of Ca2Al2O5 were synthesized in an end-loaded piston cylinder press at 2.5,GPa and 1273,K. The diffraction pattern observed at 1090,(10),K by in situ single-crystal diffraction experiments can be indexed by an I -centred orthorhombic cell and a modulation wavevector of q = 0.595,(1)c*. A (3,+,1)-dimensional model in superspace group Imma(00,)s00 was used to refine the modulated structure. The structure is assembled from two building units: (i) layers of corner-sharing [AlO6] octahedra, stacked along b alternate with (ii) layers of zweier single chains of [AlO4] tetrahedra running along a. The modulated structure arises from an aperiodic sequence of two different configurations of the chains within the tetrahedral layers. The modulated high-temperature phase of Ca2Al2O5 is isotypic to the modulated high-temperature modification of Ca2Fe2O5. A large hysteresis was found in the phase-transition temperature. On heating, the transition occurs at ca 1075,(10),K; on cooling, satellite reflections can be observed down to 975,(10),K. The characterization of Ca2Al2O5 is completed by Raman spectroscopy, including a partial interpretation of the spectra. [source] Two-dimensionally modulated structure of the rare-earth polysulfide GdS2,x (x = 0.18 , 13/72)ACTA CRYSTALLOGRAPHICA SECTION B, Issue 6 2003Rafael Tamazyan The crystal structure of GdS2,x is determined by single-crystal X-ray diffraction as a 144-fold superstructure of the ZrSSi structure type. The superstructure is described as a two-dimensional, commensurately modulated structure with the superspace group P4/n(,,½)(00)(ss) and with , = 1/4 and , = 1/3. Structure refinements within the classical approach, employing the 144-fold supercell, fail because most of the superlattice reflections have zero intensities within the experimental resolution. Within the superspace approach the absent superlattice reflections are systematically classified as higher-order satellite reflections. Accordingly, the superspace approach has been used to refine the structure model comprising the basic structure positions and the amplitudes of the modulation functions of the three crystallographically independent atoms. The quality of fit to the diffraction data and the values of the refined parameters are independent of the assumption on the true symmetry (incommensurate or a 12,×,12,×,2, I -centred superlattice with different symmetries). Arguments of structural plausibility then suggest that the true structure is a superstructure with space group I, corresponding to sections of superspace given by (t1, t2) equal to [(4n, 1)/48, (4m, 3)/48] or [(4n, 3)/48, (4m, 1)/48] (n and m are integers). Analysis of the structure, employing both superspace techniques (t plots) and the supercell structure model all show that the superstructure corresponds to an ordering of vacancies and an orientational ordering of S dimers within the square layers of the S2 atoms. [source] | ||||||||||