Materials Data on Pr2O3 by Materials Project

Abstract

Pr2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent OPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent OPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Pr3+ atoms to form OPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent OPr6 octahedra, and edges with six equivalent OPr4 tetrahedra.