Spherical harmonics preferential orientation corrections and structure solution from powder diffraction data - a possible avenue of last resort

Structure solution from powder diffraction data, from either real‐ or reciprocal‐space methods, has generally been thought to require reliable relative intensities to yield a successful solution. An approach is described here which requires no input of the orientation direction when using simulated annealing. The simple addition of a keyword already present in the TOPAS macro language is all that is required to stabilize what otherwise seems like a guaranteed way to destabilize simulated annealing. A recent example with a simple molecular material showed that it is possible, but the more complicated example of triclinic 1A‐wollastonite is used to demonstrate that the approach may be more generally applicable. The approach will not work in all cases, but may provide a possible approach of last resort for problems which might otherwise resist attempts at a solution.