Materials Data on Pr2Zr2O7 by Materials Project

Abstract

Pr2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.63 Å) Pr–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form corner-sharing OPr4 tetrahedra.