Materials Data on LaSm3Cr4O12 by Materials Project

Abstract

Sm3LaCr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.74 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra.