Recognition and Treatment of Background Problems in Neutron Powder Diffraction Refinements

Abstract

AbstractIrregular backgrounds in time-of-flight neutron powder diffraction data and nonlinear backgrounds in angle dependent neutron powder diffraction data. were corrected by fitting fifth degree polynomials to those portions of the data most affected. The anomalous background intensities were in both cases due to non Bragg scattering. The polynomial fitting was carried out over a sufficiently widerange of the profile to avoid interfering with the Bragg peaks. The corrected data gave internally consistent results for the crystallographically nonequivalent (Si,Al) -0 (1) and(Si, Al) -0 (2) bond lengths in zeolite rho and compare favorably with previous refinements of this Zeolite in space group Im3m. Internal and external in consistencies of bond lengths are just as diagnostic of refinement difficulties as negative isotropic temperature factors or non positive definite an isotropic temperature factors are.