DOI: 10.17188/1743145
title: Materials Data on SrLa3Mn2Cr2O12 by Materials Project

description: SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 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 2.41–2.78 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 2.41–2.81 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 2.38–2.85 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the fourth 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 fifth O2- site, O2- is bonded in a 5-coordinate geometry to three 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 equivalent La3+, one Cr+4.50+, and one Mn2+ atom. In the seventh 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 eighth 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 ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Cr+4.50+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the eleventh 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 twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom.