Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe-O-Sc”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScFeO3 by Materials Project

ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.39 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Fe3+ atoms to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeO3 by Materials Project

ScFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.17–2.37 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are three shorter (2.13 Å) and four longer (2.26 Å) Sc–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Fe3+ atom to form OSc3Fe tetrahedra that share corners with ten OSc3Fe tetrahedra, corners with two equivalent OScFe3 trigonal pyramids, edges with three equivalent OSc3Fe tetrahedra, and edges with two equivalent OScFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sc3+ and one Fe3+ atom to form distorted OSc3Fe tetrahedra that share corners with ten OSc3Fe tetrahedra, corners with four equivalent OScFe3 trigonal pyramids, edges with three equivalent OSc3Fe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent OSc3Fe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OSc3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six equivalent OSc3Fe tetrahedra, corners with six equivalent OScFe3 trigonal pyramids, and edges with three equivalent OSc3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFe3O8 by Materials Project

ScFe3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.87 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one Fe atom. In the third O site, O is bonded in a trigonal planar geometry to one Sc and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeO3 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↗