Materials Data on La2Pr2O7 by Materials Project

Abstract

Pr2La2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Pr–O bond lengths are 2.36 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.49 Å) and six longer (2.62 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLa4 tetrahedra and edges with six equivalent OLa2Pr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2Pr2 tetrahedra.