Materials Data on Ce2Nd2O7 by Materials Project

Abstract

Nd2Ce2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.59 Å) Nd–O bond lengths. Ce4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ce–O bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Nd2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.