Materials Data on PuCrO3 by Materials Project

Abstract

PuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.31–2.72 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pu3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPu2Cr2 tetrahedra.