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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaFeO3 by Materials Project

LaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.41 Å) and two longer (2.49 Å) La–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. All Fe–O bond lengths are 1.85 Å. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. All Fe–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7(FeO8)2 by Materials Project

La7(FeO8)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.23–2.76 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.55–2.70 Å. In the fifth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five La and one Fe atom to form distorted OLa5Fe octahedra that share corners with thirteen OLa4Fe square pyramids, edges with two OLa4Fe square pyramids, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. In the second O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share a cornercorner with one OLa5Fe octahedra, corners with eight OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. The corner-sharing octahedral tilt angles are 4°. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three La and one Fe atom. In the fourth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share a cornercorner with one OLa5Fe octahedra, corners with five OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, edges with three equivalent OLa4Fe square pyramids, an edgeedge with one OLa4 tetrahedra, a faceface with one OLa5Fe octahedra, and faces with two OLa4Fe square pyramids. The corner-sharing octahedral tilt angles are 45°. In the fifth O site, O is bonded to four La atoms to form distorted OLa4 tetrahedra that share corners with nine OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, and edges with four OLa4Fe square pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to five La atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three La and one Fe atom. In the eighth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with four equivalent OLa5Fe octahedra, corners with seven OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. The corner-sharing octahedra tilt angles range from 8–22°. In the ninth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with thirteen OLa4Fe square pyramids, corners with two equivalent OLa4 tetrahedra, an edgeedge with one OLa5Fe octahedra, edges with two equivalent OLa4 tetrahedra, and faces with two equivalent OLa4Fe square pyramids. In the tenth O site, O is bonded to four La and one Fe atom to form distorted OLa4Fe square pyramids that share corners with three equivalent OLa5Fe octahedra, corners with three OLa4Fe square pyramids, corners with three equivalent OLa4 tetrahedra, edges with three equivalent OLa4Fe square pyramids, an edgeedge with one OLa4 tetrahedra, and faces with three OLa4Fe square pyramids. The corner-sharing octahedra tilt angles range from 47–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Fe2+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Fe2+ atoms to form corner-sharing OLa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Fe5O12 by Materials Project

La3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) La–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Fe–O bond lengths are 1.91 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaFeO3 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 LaFe12O19 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 LaFeO3 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 LaFe12O19 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 La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.76 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.21–3.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaFeO3 by Materials Project

LaFeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.82 Å) La–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Fe–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3FeO6 by Materials Project

La3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 hexagonal pyramid, corners with four equivalent LaO7 pentagonal bipyramids, corners with three equivalent FeO4 tetrahedra, edges with three equivalent LaO7 hexagonal pyramids, edges with two equivalent LaO7 pentagonal bipyramids, an edgeedge with one FeO4 tetrahedra, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.35–2.75 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one FeO4 tetrahedra, edges with two equivalent LaO7 hexagonal pyramids, edges with six equivalent LaO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with six equivalent LaO7 pentagonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and edges with two equivalent LaO7 pentagonal bipyramids. There is two shorter (1.91 Å) and two longer (1.92 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Fe3+ atom to form distorted corner-sharing OLa3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4FeO8 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↗