Materials Data on LaSmCr2O6 by Materials Project

Abstract

SmLaCr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.70 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sm3+, one La3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two equivalent La3+, and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Cr3+ atoms.