Structural, electronic and thermodynamic properties of britholites Ca10−xLax(PO4)6−x(SiO4)xF2 (0≤x≤6): Experiment and theory

Abstract The apatite-type compounds Ca 10− x La x (PO 4 ) 6− x (SiO 4 ) x F 2 with 0 ≤ x ≤ 6 were prepared using a high temperature solid state reaction and were characterized by X-ray diffraction. The crystal structure, chemical bonding, electronic structure and formation energy of all relaxed structures were analyzed by density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce the structural parameters. The incorporation of La 3+ into the fluorapatite (FA) structure induced especially at the level of the S(2) sites a certain disorder which is responsible for the weakening in the stability with x . Excellent agreement were obtained between the calculated and experimental results. Moreover, the band structure indicates that despite the reduction of the band gap with x content all materials remain insulating.