Electron density changes accompanying high-pressure phase transition in AlOOH

Abstract

Abstract An attempt to compare and describe the differences in the electron density distribution between two phase structures of AlOOH has been made. High-resolution, high-pressure experiments with α-AlOOH diaspore were conducted using single-crystal synchrotron X-ray diffraction data. A multipole model of experimental electron density in the α-AlOOH single crystal was refined. Simultaneously, similar multipole refinement was conducted for another phase of diaspore (δ-AlOOH), this time based on a previously published data set. Both results were compared and supported by density functional theory (DFT) calculations. Although the results are affected by the limited quality of the data, it is clear that the phase transition caused significant changes in the shape and arrangement of the atomic basins. Atomic basins are a much better tool to present subtle electron density distribution changes than traditional polyhedra. Straightforward comparison of datasets available in older scientific papers and current datasets is challenging because of differences in data quality and collection parameters. However, augmenting experimental data with computational results can help reveal important information in even incomplete datasets.