Materials Data on Sr2CeMn3O9 by Materials Project

Abstract

Sr2CeMn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. Ce3+ is bonded in a 10-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (1.98 Å) and four longer (2.04 Å) Mn–O bond lengths. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are four shorter (2.01 Å) and two longer (2.07 Å) Mn–O bond lengths. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There is four shorter (1.96 Å) and two longer (2.01 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ce3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ce3+, and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Ce3+, and two Mn+3.67+ atoms.