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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3FeO4 by Materials Project

Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3FeO4 by Materials Project

Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form OMg4Fe2 octahedra that share corners with six equivalent OMg4Fe2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.14 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMg4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3FeO4 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↗