Materials Data on Sm2Fe2O5 by Materials Project

Abstract

Sm2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.81 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OSm2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms.