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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
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
FeSe3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+4.67+ atom.
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
Fe(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.93 Å) Se–O bond length. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom.
Fe(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Se5+ atom.
Fe3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Fe–O bond distances ranging from 1.66–2.15 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.40 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe+2.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.67+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Fe+2.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.67+ and one Se4+ atom.
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