Materials Data on Sm2Mn2O5 by Materials Project

Abstract

Sm2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.09–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Mn2+ atoms to form distorted corner-sharing OSm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted corner-sharing OSm2Mn2 tetrahedra.