Pauling Number as Efficient Descriptors for Screening the Structures with Negative Thermal Expansion Characteristics

In this study, the analysis of the known structure types demonstrating NTE was performed. Describing these structure types by the recently introduced and manifested parameter, Pauling Number (PN), showed that it is possible to circumscribe the candidate compounds with these characteristics by using this structure parameter since the flexibility of the compounds framework and the lattice topology are highly associated with the possibility of materials do not expand the lattice parameters while heating and to limit the changes of the structure during the possible phase transitions by, e.g., polyhedral tilting. We suggest that compounds with PN value close to those of the NTE materials can be considered as the targets for further investigation.