Materials Data on Sr2Mn2O5 by Materials Project

Abstract

Sr2Mn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.75 Å) and two longer (2.84 Å) Sr–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.92 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.87 Å) and four longer (2.11 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Mn3+ atoms.