Materials Data on SrPr2Mn3O9 by Materials Project

Abstract

SrPr2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.51–3.09 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.94 Å. There are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. All Mn–O bond lengths are 1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. All Mn–O bond lengths are 1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Pr3+, and two Mn+3.33+ atoms.