“…LK-99’s parent structure, lead phosphate apatite, contains a mixed polyanionic framework, where phosphorus atoms are 4-fold coordinated with oxygen to form (PO 4 ) x tetrahedra, constituting the building blocks of lead phosphate structures. These tetrahedra can be flexibly arranged in various ways, facilitating the assembly of diverse P x O y groups, resulting in the formation of intricate motifs such as rings, chains, and isolated dimers . Moreover, lead phosphates can adopt multiple different stoichiometries and polymorphs (e.g., P 2 Pb 3 O 8 is reported to adopt C 2/ c , R 3̅ m , and C 2/ m space groups, and their energies are within 50 meV/atom), which often exhibit near degeneracies and metastabilities, resulting in a complex phase space.…”