Wilson statistics

Author(s):  
Carmelo Giacovazzo

In a very traditional village game, popular over the period of Lent (usually on the pigñata day, the first Sunday of Lent), a young player, suitably blindfolded and armed with a long cudgel, tries to hit a pot (the pigñata) located some distance away, in order to win the sweetmeats contained inside. To break the pot they take random steps, and at each step they try to hit the pot with the cudgel. Is it possible to guess the distance of the player from their starting position after n random steps? Is it possible to guess the direction of the vectorial resultant of the n steps? A very simple analysis of the problem suggests that the distance after n steps may be estimated but the direction of the resultant step cannot, because a preferred privileged orientation does not exist. The situation is very similar to structure factor statistics. Each of the N atoms in the unit cell provides the vectorial contribution . . . fj = fj exp(2πih · rj) = fj exp(i θj). . . to the structure factor; this is equivalent to a vectorial step of the pigñata player. The modulus of the atomic contribution, like the amplitude of the step in the pigñata game, is known (because the chemical composition of the molecules in the unit cell is supposed to be known), but the phase θj (corresponding to the direction of the step) remains unknown; indeed we do not know the position rj of the j th atom. The analogy with the pigñata game suggests that some information on the moduli of the structure factors can be obtained via a suitable statistical approach, while no phase information can be obtained using this approach. This chapter deals just with this statistical approach and owing to the relevant contributions of A. J. C. Wilson, we call this chapter Wilson statistics.

2010 ◽  
Vol 66 (1) ◽  
pp. 17-26 ◽  
Author(s):  
Mingrun Li ◽  
Junliang Sun ◽  
Peter Oleynikov ◽  
Sven Hovmöller ◽  
Xiaodong Zou ◽  
...  

The structure of a complicated quasicrystal approximant ∊16 was predicted from a known and related quasicrystal approximant ∊6 by the strong-reflections approach. Electron-diffraction studies show that in reciprocal space, the positions of the strongest reflections and their intensity distributions are similar for both approximants. By applying the strong-reflections approach, the structure factors of ∊16 were deduced from those of the known ∊6 structure. Owing to the different space groups of the two structures, a shift of the phase origin had to be applied in order to obtain the phases of ∊16. An electron-density map of ∊16 was calculated by inverse Fourier transformation of the structure factors of the 256 strongest reflections. Similar to that of ∊6, the predicted structure of ∊16 contains eight layers in each unit cell, stacked along the b axis. Along the b axis, ∊16 is built by banana-shaped tiles and pentagonal tiles; this structure is confirmed by high-resolution transmission electron microscopy (HRTEM). The simulated precession electron-diffraction (PED) patterns from the structure model are in good agreement with the experimental ones. ∊16 with 153 unique atoms in the unit cell is the most complicated approximant structure ever solved or predicted.


2021 ◽  
Vol 29 (2) ◽  
pp. 275-280
Author(s):  
Pavel Škácha ◽  
Jiří Sejkora

The Pb-Sb mineralization with dominant stibnite and plagionite and associated semseyite and zinkenite was found in an archive material collected at the Antimonitová vein, Bohutín, Březové Hory ore district (Czech Republic). Plagionite forms subhedral aggregates up to 1 mm in size. The unit-cell parameters of plagionite for monoclinic space group C2/c refined from the X-ray powder data are: a 13.4890(17), b 11.8670(14), c 19.997(2) Å, β 107.199(8)° and V 3057.9(6) Å3. Its chemical composition (average of 26 analyses, based on 30 apfu) corresponds to the empirical formula Pb5.02Sb8.15S16.82. Associated zinkenite is forming subhedral crystals up to 1 mm in size. Its empirical formula can be expressed as (Cu0.25Ag0.02Fe0.01)Σ0.28Pb9.22Sb22.19S41.31 (average of 26 analyses, based on 73 apfu). Semseyite aggregates have the empirical formula (Pb8.72Fe0.14)8.86Sb8.42S20.73 (average of 11 analyses, based on 38 apfu).


1988 ◽  
Vol 41 (3) ◽  
pp. 469
Author(s):  
HJ Juretschke ◽  
HK Wagenfeld

Unless special precautions are taken, the experimental determination of two-beam structure factors to better than 1 % may include contributions from neighbouring n-beam interactions. In any particular experimental configuration, corrections for such contributions are easily carried out using the modified two-beam structure factor formalism developed recently (Juretschke 1984), once the full indexing of the pertinent n-beam interactions is known. The method is illustrated for both weak and strong primary reflections and its applicability in special cases, as well as for less than perfect crystals, is discussed.


1994 ◽  
Vol 49 (4-5) ◽  
pp. 530-534 ◽  
Author(s):  
Th. Halm ◽  
H. Neumann ◽  
W. Hoyer

Abstract Using X-ray diffraction, structure factors and pair correlation functions of several molten Cu-Sb alloys and pure antimony were determined and compared with published structural, thermodynamic and electronic properties. The eutectic concentration Cu37Sb63 was investigated in dependence on temperature, and a model structure factor was calculated applying a segregation model.


1977 ◽  
Vol 32 (9-10) ◽  
pp. 665-668 ◽  
Author(s):  
M. Abdul Haleem ◽  
K. D. Parker

Abstract The structure of β-ᴅ-1,3 xylan has been studied in detail. Atomic coordinates in the unit cell are determined. A method for calculating structure factors for the triple helical structure of β-ᴅ-1,3 xylan which is suitable for com puter and which avoids Bessel function is described. The structure is further refined by least square method. The R-value and Φ-value are minimized at 0.41 and 4.417.


2001 ◽  
Vol 7 (S2) ◽  
pp. 358-359
Author(s):  
János L. Lábár ◽  
Lajos Tόth ◽  
István Dόdony ◽  
Jerzy Morgiel

Garnets were one of the first materials in which an occupation of separate lattice sites by different atomic species was determined with an ALCHEMI technique proposed by Spence and Tafto in l982. The reason of so much interest in this material was twofold, i.e. first its known high sensitivity of X-ray generation depending on orientation especially in the axial orientation and second its complicated crystal structure allowing different atomic arrangements in the unit cell depending on its chemical composition. The dodecahedral (X), octahedral (Y) and tetrahedral (Z) sites between the relatively large oxygen atoms can be filled with a variety of small cations in accordance with the formula X3Y2Z3O12. Partial substitution of one cation with another is common in this structure. The results presented in the previous literature indicated that ALCHEMI can only separate the Y-sites from the sum of the other two (X+Z), while the latter has to remain unresolved.


2018 ◽  
Vol 233 (3-4) ◽  
pp. 279-284 ◽  
Author(s):  
Yoshitaka Matsushita

AbstractThe crystal structure of semseyite, Pb9Sb8S21was successfully refined using a single-crystal specimen from Wolfsberg, Harz, Germany, having chemical composition (EPMA) Pb9.01(1)Sb8.00(3)S21.05(5). The structure belongs to the monoclinicC2/cspace group (a=13.6267(10) Å,b=11.9742(9) Å,c=24.5891(18) Å,β=105.997(3)°,V=3856.8(5) Å3,Z=4,Dc=6.048 g/cm3). Crystal structure refinement with all atoms refined anisotropically converged toR1=4.64% (I>2σ(I)). The crystal structure is built of two subunits (A and B) showing TlSbS2-like topology. Each of them stacks parallel to (001), andc/2 in thickness. Two cation sites (Pb1 and Sb5) located at central part of the subunit, show mixed occupancy behavior as 95% Pb and 5% Sb at the Pb5 site, and 95% Sb and 5% Pb at the Sb1 site, respectively. Each of subunits are related by unit cell-level twinning mechanism “tropochemical cell twinning” with the TlSbS2-like subunits alternatively parallel to (1 1 −4) and (−1 1 4) planes.


1994 ◽  
Vol 369 ◽  
Author(s):  
Georges Denes ◽  
M.C. Madamba ◽  
J.M. Parris

AbstractWhen a minor amount of HF is added to the SnF2 reacted with lead nitrate in aqueous solutions to prepare PbSnF4, a phase transition from tetragonal α-PbSnF4 to orthorhombíc o-PbSnF4 takes place. The transition is essentially bidimensional and takes place in the (a,b) plane of the unit-cell. The compactness of the structure increases at the transition. No essential structural change occurs: the transition is most likely displacive and it is driven by bidimensional nonuniform strain acting along the aand baxes of the unit-cell. This transition is similar to ferroic transitions (in this case, paraelastic → ferroelastic). No detectable change of chemical composition occurs at the transition, and the reason why the presence of HF in the reaction mixture causes the transition remains unknown.


2013 ◽  
Vol 46 (6) ◽  
pp. 1749-1754 ◽  
Author(s):  
P. Wadley ◽  
A. Crespi ◽  
J. Gázquez ◽  
M.A. Roldán ◽  
P. García ◽  
...  

Determining atomic positions in thin films by X-ray diffraction is, at present, a task reserved for synchrotron facilities. Here an experimental method is presented which enables the determination of the structure factor amplitudes of thin films using laboratory-based equipment (Cu Kα radiation). This method was tested using an epitaxial 130 nm film of CuMnAs grown on top of a GaAs substrate, which unlike the orthorhombic bulk phase forms a crystal structure with tetragonal symmetry. From the set of structure factor moduli obtained by applying this method, the solution and refinement of the crystal structure of the film has been possible. The results are supported by consistent high-resolution scanning transmission electron microscopy and stoichiometry analyses.


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