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The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) isinvestigated using \textit{ab initio} density functional theory (DFT)calculations. The relative stability of fluorite- and pyrochlore-likestructures is studied through comparison of their formation energies. Theseformation energies show the pyrochlore structure to be favored over thefluorite structure, apparently contradicting the conclusions based onexperimental neutron and X-ray diffraction (XRD). By calculating and comparingXRD spectra for a set of differently ordered and random structures, we showthat the pyrochlore structure is consistent with diffraction experiments. Forthese reasons, we suggest the pyrochlore structure as the ground state crystalstructure for La$_2$Ce$_2$O$_7$. %we show that among the structures consideredin this work, the pyrochlore geometry is clearly favorable over the disorderedfluorite geometry.

DFT study of La$_2$Ce$_2$O$_7$: disordered fluorite vs pyrochlore structure