Materials Data on SrLa3Mn2Cr2O12 by Materials Project

Abstract

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.18 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, one Cr+4.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Cr+4.50+ atoms.