Materials Data on Sr4PrMn5O15 by Materials Project

Abstract

Sr4PrMn5O15 is (Cubic) 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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent PrO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one PrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with two equivalent PrO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.67–2.75 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.94 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one PrO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.80+ atoms.