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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgFe2O5 by Materials Project

MgFe2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.46 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. In the second Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two Fe atoms to form corner-sharing OMg2Fe2 tetrahedra. In the second O site, O is bonded in a distorted see-saw-like geometry to one Mg and three equivalent Fe atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to one Mg and three equivalent Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe2O5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe2O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe2O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe2O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗