Materials Data on Sr2Pr2MnCuO8 by Materials Project

Abstract

Sr2Pr2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.75 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.26 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.03 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Mn4+ atom to form distorted OSr4PrMn octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr4PrMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one Cu2+ atom to form distorted OSrPr4Cu octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr4PrMn octahedra, and faces with four equivalent OPr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OPr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.