Crystal Structure Solution and High Temperature Thermal Expansions of NaZr2(PO4)3-type Materials

The NaZr2P3O12 (NZP) family of materials have shown low and tailorable thermal expansion properties. This dataset includes SrZr4P6O24, CaZr4P6O24, NaTi2P3O12, NaZr2P3O12, MgZr4P6O24, and related solid solutions. These materials were synthesized using the organic-inorganic steric entrapment method. The samples were characterized with in-situ high-temperature x-ray diffraction at the Advanced Photon Source and National Synchrotron Light Source II from 25 to 1500 ℃. The average linear thermal expansion of  SrZr4P6O24 and CaZr4P6O24 was between -1 x10-6/℃ and 6 x10-6/℃ from 25 to 1500 ℃. High temperature polymorphs of CaZr4P6O24 and SrZr4P6O24 were solved by Fourier difference mapping and Rietveld refinement. This polymorph is present above about 1250 ℃. This work measured thermal expansion coefficients to 1500 ℃ for all samples and investigated the differences in thermal expansion mechanisms between polymorphs and between compositions.