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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaLa2FeO6 by Materials Project

CaLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Ca–O bond lengths are 2.27 Å. La is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of La–O bond distances ranging from 2.40–3.07 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Fe–O bond lengths are 1.93 Å. O is bonded in a 4-coordinate geometry to one Ca, three equivalent La, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa2FeO6 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 CaLa2(FeO3)3 by Materials Project

CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa2FeO6 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 CaLaFeO4 by Materials Project

CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.79 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Fe3+ atom to form distorted OCaLa4Fe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Fe3+ atom to form distorted OCa4LaFe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa3(FeO3)4 by Materials Project

CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.83 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the third La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaFeO4 by Materials Project

CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.79 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+, two equivalent La3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa3La2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to two equivalent Ca2+, three La3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2La3Fe octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two La3+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗