Materials Data on SrPrMnO4 by Materials Project

SrPrMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.41–2.76 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.75 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one Mn3+ atom to form distorted OSrPr4Mn octahedra that share corners with seventeen OSr2Pr2Mn2 octahedra, edges with eight OSrPr4Mn octahedra, and faces with four equivalent OSr2Pr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Mn3+ atom to form distorted OSr4PrMn octahedra that share corners with seventeen OSr2Pr2Mn2 octahedra, edges with eight OSrPr4Mn octahedra, and faces with four equivalent OSr2Pr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Pr2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–54°.