O'Quinn Eric C, Drey Devon L, Lang Maik K
Department of Nuclear Engineering, University of Tennessee, Knoxville, TN, United States.
Front Chem. 2021 Aug 19;9:733718. doi: 10.3389/fchem.2021.733718. eCollection 2021.
Fluorite-structured oxides constitute an important class of materials for energy technologies. Despite their high level of structural symmetry and simplicity, these materials can accommodate atomic disorder without losing crystallinity, making them indispensable for uses in environments with high temperature, changing chemical compositions, or intense radiation fields. In this contribution, we present a set of simple rules that predict whether a compound may adopt a disordered fluorite structure. This approach is closely aligned with Pauling's rules for ionic crystal structures and Goldschmidt's rules for ionic substitution.
萤石结构氧化物是能源技术领域的一类重要材料。尽管它们具有高度的结构对称性和简单性，但这些材料能够容纳原子无序而不失去结晶性，这使得它们在高温、化学成分不断变化或强辐射场环境中不可或缺。在本论文中，我们提出了一组简单规则，用于预测一种化合物是否可能采用无序萤石结构。这种方法与鲍林的离子晶体结构规则和戈尔德施密特的离子取代规则密切相关。
