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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgFeO2 by Materials Project

MgFeO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.38 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.38 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.93 Å) and three longer (2.02 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.72 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.35 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.34 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Mg2+ and three Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Mg2+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFeO2 by Materials Project

MgFeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted OMgFe3 tetrahedra that share corners with four equivalent OMg2Fe3 square pyramids, corners with two equivalent OMgFe3 tetrahedra, corners with four equivalent OMg3Fe2 trigonal bipyramids, and an edgeedge with one OMg3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe2+ atoms to form OMg2Fe3 square pyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Fe2+ atoms to form distorted OMg3Fe2 trigonal bipyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, an edgeedge with one OMgFe3 tetrahedra, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗