Abstract

Background: Fundamental chemical compounds are often insufficiently studied or require structural refinement. This applies in particular to halides, sulfides or oxide’s structure types, which are the basis for crystal chemical studies and synthesis of inorganic compounds.
Case: We report a structure refinement of ScO(OH) oxide-hydroxide previously investigated at an insufficient level. A search for additional electron density allowed localization of H atom position via electron density maxima and its refinement. A strong hydrogen bond is fixed. Comparison with the mineral diaspore demonstrated similarity of the synthetic and natural compounds.
Conclusion: The results highlight the importance of high-precision X-ray diffraction analysis for determining structural parameters, hydrogen atom localization, and chemical bonds in the structure.

Keywords:Sc oxide-hydroxide; Single crystal synthesis; X-ray diffraction and Structure refinement; Hydrogen bonds; Minerals analogue