Germanates Built from Ge10(O, OH)27−28 and Ge7(O, OH, F)19 Secondary Building Units: From Systematic Study of Reported Compounds to Rational Design of Novel Structures

Design of novel porous compounds is one of the fastest-growing fields of materials chemistry due to the broad range of applications including catalysis, adsorption, and separation. Open-framework germanates have shown large structure diversity and can form structures with extra-large pores. A systematic study of the structural features of the reported germanates is a key for the design of novel porous germanates. In this work, the topological study and classification of all known germanates that are built from Ge10(O, OH)27−28 (Ge10) or Ge7(O, OH, F)19 (Ge7) secondary building units, has been undertaken. We have demonstrated that the combination of topological technique and data mining provides new insights into structural chemistry of a group of compounds. We proposed an efficient and general strategy for prediction of novel structures in germanates and other chemical systems.