Materials Data on PrOF by Materials Project

Abstract

PrOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pr–O bond lengths are 2.40 Å. There are three shorter (2.56 Å) and one longer (2.60 Å) Pr–F bond lengths. O2- is bonded to four equivalent Pr3+ atoms to form distorted OPr4 tetrahedra that share corners with six equivalent OPr4 tetrahedra, corners with ten equivalent FPr4 tetrahedra, edges with three equivalent OPr4 tetrahedra, and edges with three equivalent FPr4 tetrahedra. F1- is bonded to four equivalent Pr3+ atoms to form distorted FPr4 tetrahedra that share corners with six equivalent FPr4 tetrahedra, corners with ten equivalent OPr4 tetrahedra, edges with three equivalent OPr4 tetrahedra, and edges with three equivalent FPr4 tetrahedra.