Materials Data on SrLa2CeMn2Cr2O12 by Materials Project

Abstract

SrCeLa2Cr2Mn2O12 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 six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.83 Å. Ce3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.19–2.84 Å. There are two 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 2.36–2.85 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 2.37–2.92 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 three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 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 three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 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 three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, two La3+, and two Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ce3+, one La3+, and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 3-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 equivalent Ce3+, one Cr+4.50+, and one Mn2+ atom. In the fifth 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 sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ce3+, one 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 Cr+4.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, two equivalent La3+, and two Cr+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn2+ atoms. 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 3-coordinate geometry to one Ce3+, one La3+, one Cr+4.50+, and one Mn2+ atom.