Materials Data on Sm2Co2O5 by Materials Project

Abstract

Sm2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.77 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Co–O bond distances ranging from 2.01–2.26 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sm3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Co2+ atoms to form corner-sharing OSm2Co2 tetrahedra.