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DOE OSTI2020

Materials Data on BaLa2(CoO3)3 by Materials Project

BaLa2(CoO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are six shorter (2.76 Å) and six longer (2.84 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.76 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Co–O bond lengths are 1.94 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.94 Å) and three longer (1.96 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa(CoO3)2 by Materials Project

BaLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ba–O bond lengths are 2.77 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.77 Å. Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2(CoO3)3 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 Ba4La4Co8O23 by Materials Project

Ba4La4Co8O23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six CoO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six CoO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.04 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.59–2.91 Å. There are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.88–2.09 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.80–2.09 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five CoO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent La3+, and two Co+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.25+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two Co+3.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Co+3.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Co+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2(CoO3)3 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 BaLaCo2O5 by Materials Project

LaBaCo2O5 crystallizes in the orthorhombic Pmmm 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 CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) La–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2(CoO3)3 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 Ba4La4Co8O17 by Materials Project

Ba4La4Co8O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.72–3.35 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 2.95–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.25 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 2.95–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. In the sixth 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 2.73–3.31 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.58 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.72 Å. There are eight inequivalent Co+1.75+ sites. In the first Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO5 square pyramid and corners with three CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the second Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the fourth Co+1.75+ site, Co+1.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the fifth Co+1.75+ site, Co+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.14 Å. In the sixth Co+1.75+ site, Co+1.75+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO5 square pyramid and a cornercorner with one CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.31 Å. In the seventh Co+1.75+ site, Co+1.75+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.95–2.36 Å. In the eighth Co+1.75+ site, Co+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Co+1.75+ atoms to form distorted OBa4Co2 octahedra that share corners with eight OBa4Co2 octahedra, an edgeedge with one OBa4Co2 octahedra, and faces with two OBa2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co+1.75+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Co+1.75+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Co+1.75+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O2- site, O2- is bonded to two Ba2+, two La3+, and two Co+1.75+ atoms to form distorted OBa2La2Co2 octahedra that share corners with four OBa4Co2 octahedra, edges with three equivalent OBa2La2Co2 octahedra, and a faceface with one OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventeenth O2- site, O2- is bonded to two Ba2+, two La3+, and two Co+1.75+ atoms to form distorted OBa2La2Co2 octahedra that share corners with four OBa4Co2 octahedra, edges with three equivalent OBa2La2Co2 octahedra, and a faceface with one OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa4(CoO3)5 by Materials Project

BaLa4(CoO3)5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–3.04 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. There are three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Co–O bond distances ranging from 1.86–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3(CoO3)4 by Materials Project

BaLa3(CoO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are six shorter (2.83 Å) and six longer (2.85 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 1.94 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two equivalent Co+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6La2Co4O15 by Materials Project

Ba6La2Co4O15 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 six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.27 Å. In the third 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 2.59–2.85 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 2.73–3.40 Å. In the fifth 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 2.79–3.28 Å. In the sixth 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 2.76–3.35 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 2.45–2.76 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 2.39–2.71 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–65°. There is two shorter (1.81 Å) and two longer (1.92 Å) Co–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, two equivalent La3+, and one Co3+ atom to form distorted OBa3La2Co octahedra that share corners with two equivalent OBa3La2Co octahedra and a faceface with one OBa4LaCo octahedra. The corner-sharing octahedral tilt angles are 33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the third O2- site, O2- is bonded to four Ba2+, one La3+, and one Co3+ atom to form distorted face-sharing OBa4LaCo octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗