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DOE OSTI2020

Materials Data on Sr2La2FeCoO8 by Materials Project

Sr2La2FeCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. There are two 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 2.33–2.77 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 2.36–2.78 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.95–2.29 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Fe3+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Co3+ atom to form distorted OSr2La3Co octahedra that share corners with seventeen OSr2La3Co octahedra, edges with eight OSr3La2Fe octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Fe3+ atom to form distorted OSr3La2Fe octahedra that share corners with seventeen OSr3La2Fe octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Fe3+ atom to form distorted OSr2La3Fe octahedra that share corners with seventeen OSr3La2Fe octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Co3+ atom to form distorted OSr3La2Co octahedra that share corners with seventeen OSr2La3Co octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaFeCoO6 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 SrLaFeCoO6 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 Sr3La2Fe4CoO15 by Materials Project

Sr3La2Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. All Sr–O bond lengths are 2.76 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.82 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. 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 four SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.95 Å. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to three equivalent Sr, one La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to two Sr, two equivalent La, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La2FeCo4O15 by Materials Project

Sr3La2FeCo4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.72 Å) and nine longer (2.74 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.74 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.77 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. There are four inequivalent Co+3.75+ sites. In the first Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with two LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is three shorter (1.90 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.91 Å) and three longer (1.97 Å) Co–O bond length. In the third Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fourth Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.90 Å) and three longer (1.93 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Co+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Co+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Fe3+, and one Co+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Fe3+, and one Co+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CoO15 by Materials Project

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. 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 two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaFe2(CoO5)3 by Materials Project

Sr4LaFe2(CoO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.79–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.81–2.06 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Co atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with two OSr3LaFeCo octahedra, and faces with four OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Co atoms. In the seventh O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr2La2Co2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3LaFeCo octahedra, and faces with two equivalent OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr3LaFeCo octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3FeCo4O15 by Materials Project

Sr2La3FeCo4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.77 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.64 Å) and nine longer (2.75 Å) La–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.92 Å) and three longer (1.98 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is three shorter (1.93 Å) and three longer (1.96 Å) Co–O bond length. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Fe3+, and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Fe3+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Co+3.50+ atoms.

36 MATERIALS SCIENCE↗