Materials Data on La3SmCr4O12 by Materials Project

Abstract

SmLa3Cr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.34–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 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 26–30°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. 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 26–29°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sm3+, one La3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, one La3+, and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Cr3+ atoms.