Structural study of the apatite Nd₈Sr₂Si ₆O₂₆ by Laue neutron diffraction and single-crystal raman spectroscopy

A single-crystal structure determination of Nd₈Sr ₂Si₆O₂₆ apatite, a prototype intermediate-temperature electrolyte for solid oxide fuel cells grown by the floating-zone method, was completed using the combination of Laue neutron diffraction and Raman spectroscopy. While neutron diffraction was in good agreement with P6₃/m symmetry, the possibility of P6₃ could not be convincingly excluded. This ambiguity was removed by the collection of orientation-dependent Raman spectra that could only be consistent with P6₃/m. The composition of Nd₈Sr₂Si ₆O₂₆ was independently verified by powder X-ray diffraction in combination with electron probe microanalysis, with the latter confirming a homogeneous distribution of Sr and the absence of chemical zonation commonly observed in apatites. This comprehensive crystallochemical description of Nd₈Sr₂Si₆O₂₆ provides a baseline to quantify the efficacy of cation vacancies, oxygen superstoichiometry, and symmetry modification for promoting oxygen-ion mobility.