Materials Data on Ca2Fe2O5 by Materials Project

Abstract

Ca2Fe2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Fe3+ atoms.