Materials Data on LaPrCr2O6 by Materials Project

Abstract

PrLaCr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.79 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPr2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+, two equivalent La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one La3+, and two equivalent Cr3+ atoms.