Materials Data on MgFe2O5 by Materials Project

Abstract

MgFe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.58 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.39–2.12 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.64–2.43 Å. In the second Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.28–2.01 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.32–2.13 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.27 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Mg and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to one Mg and two Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Mg and two Fe atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Mg and two Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mg and two Fe atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Mg and two Fe atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Mg and two Fe atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one Mg and one Fe atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Fe atoms.