Materials Data on Pr(FeO3)2 by Materials Project

Abstract

Pr(FeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.47–3.07 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Fe atoms.