K. Burger et al., THE APPLICATION OF RESONANT SCATTERING TECHNIQUES TO AB-INITIO STRUCTURE SOLUTION FROM POWDER DATA USING SRSO4 AS A TEST-CASE, Journal of applied crystallography, 31, 1998, pp. 789-797
The application of resonant (anomalous) scattering techniques to ab in
itio structure solution from powder data is demonstrated for the compo
und SrSO4. This material is orthorhombic, in space group Pnma (a = 8.3
59, b = 5.351, c = 6.869 Angstrom, Z = 4), with 11 variable atomic pos
itional parameters, and gives a fairly complex powder pattern with man
y overlapping peaks. Accurate high-resolution synchrotron X-ray powder
diffraction data were obtained at three energies: 14, 225 and 5133 eV
below the Sr K edge. From combinations of two of the three data-sets,
partial Patterson densities were derived and used to phase the 71 uni
quely resolved reflections, allowing a complete solution of the rest o
f the structure. Maximum entropy methods were found to be far superior
to standard Fourier methods in the reconstruction of the electron-den
sity distribution. The techniques of data collection, analysis and pha
se determination required for resonant scattering experiments of this
type are described in detail.