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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaLa2Fe2O7 by Materials Project

La2BaFe2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.99 Å) Ba–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.87 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent La3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6La2Fe4O15 by Materials Project

Ba6La2Fe4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.31 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.89 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six FeO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.79 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–68°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, two equivalent La3+, and one Fe3+ atom to form distorted OBa3La2Fe octahedra that share corners with two equivalent OBa3La2Fe octahedra and faces with two OBa4LaFe octahedra. The corner-sharing octahedral tilt angles are 32°. In the fourteenth O2- site, O2- is bonded to four Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with two equivalent OBa4LaFe octahedra and faces with two OBa3La2Fe octahedra. The corner-sharing octahedra tilt angles range from 33–34°. In the fifteenth O2- site, O2- is bonded to four Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with two equivalent OBa4LaFe octahedra and faces with two OBa3La2Fe octahedra. The corner-sharing octahedra tilt angles range from 33–34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaFeO4 by Materials Project

BaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.86 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 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 2.01–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, four equivalent La3+, and one Fe3+ atom to form distorted OBaLa4Fe octahedra that share corners with seventeen OBa2La2Fe2 octahedra, edges with eight OBaLa4Fe octahedra, and faces with four equivalent OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with seventeen OBa2La2Fe2 octahedra, edges with eight OBaLa4Fe octahedra, and faces with four equivalent OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La(FeO3)3 by Materials Project

Ba2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are nine shorter (2.82 Å) and three longer (2.90 Å) Ba–O bond lengths. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.71 Å) and six longer (2.82 Å) La–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Ba, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent La, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa(FeO3)2 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 BaLa(FeO3)2 by Materials Project

BaLa(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.81 Å. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All La–O bond lengths are 2.81 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.99 Å. O is bonded to two equivalent Ba, two equivalent La, and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗