| Summary: | When a crystalline material is made with radioactive isotopes, the structure of that material will change as the radioisotope decays. Using density functional theory, we explore the potential structures formed from this decay, a process we term radioparagenesis. Using three systems as examples – CsCl, SrO, and Lu2O3 – we describe how in each case a here-to-fore unobserved crystalline phase of BaCl, ZrO, and Hf2O3 can be formed, resulting in novel crystalline materials. We examine how the formation of these phases depends on the parent structure and the pathways available to the system upon the decay of the radioisotope. We discuss the implications of this phenomenon for the formation of new materials.
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