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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba6Pr2Co4O15 by Materials Project

Ba6Pr2Co4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.34 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 2.71–3.30 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 2.73–3.36 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 2.76–3.40 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 2.81–3.41 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 2.75–3.32 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the eighth 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 2.78–3.45 Å. In the ninth 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 2.59–2.86 Å. In the tenth 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 2.59–2.87 Å. In the eleventh 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 2.58–2.78 Å. In the twelfth 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 2.60–2.75 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.69 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.73 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.71 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.73 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Co–O bond distances ranging from 1.80–1.95 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–66°. There are a spread of Co–O bond distances ranging from 1.82–1.94 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–64°. There are a spread of Co–O bond distances ranging from 1.83–1.92 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–68°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–61°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the seventh 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 1.85–2.28 Å. In the eighth 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 1.89–2.24 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form distorted OBa4PrCo octahedra that share corners with two equivalent OBa4PrCo octahedra and a faceface with one OBa3Pr2Co octahedra. The corner-sharing octahedra tilt angles range from 34–36°. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the twenty-first O2- site, O2- is bonded to three Ba2+, two Pr3+, and one Co3+ atom to form distorted OBa3Pr2Co octahedra that share corners with two equivalent OBa3Pr2Co octahedra and a faceface with one OBa4PrCo octahedra. The corner-sharing octahedral tilt angles are 34°. In the twenty-second O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form a mixture of distorted corner and face-sharing OBa4PrCo octahedra. The corner-sharing octahedra tilt angles range from 34–36°. In the twenty-third O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form distorted face-sharing OBa4PrCo octahedra. In the twenty-fourth O2- site, O2- is bonded to three Ba2+, two Pr3+, and one Co3+ atom to form distorted OBa3Pr2Co octahedra that share corners with two equivalent OBa3Pr2Co octahedra and faces with two OBa4PrCo octahedra. The corner-sharing octahedral tilt angles are 34°. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pr3(CoO3)5 by Materials Project

Ba2Pr3(CoO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 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 three BaO12 cuboctahedra, corners with nine PrO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with nine PrO12 cuboctahedra, faces with three BaO12 cuboctahedra, faces with three PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with five PrO12 cuboctahedra, corners with seven BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.59–2.83 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six PrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.82 Å. In the third Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six PrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.58–2.83 Å. In the fourth Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with four BaO12 cuboctahedra, corners with eight PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.81 Å. There are five inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.84–2.06 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.90–2.05 Å. In the fourth Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.88–1.99 Å. In the fifth Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Co+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two Co+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Co+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr3+, and two Co+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Pr3+, and two Co+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Pr3+, and two Co+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Co+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and two Co+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Pr2Co4O11 by Materials Project

Ba2Pr2Co4O11 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, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.09 Å. Pr3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.57–2.71 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.84–2.03 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr4Co8O23 by Materials Project

Ba4Pr4Co8O23 crystallizes in the tetragonal P4/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, faces with six CoO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.58–2.79 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four equivalent CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.84 Å) and one longer (2.03 Å) Co–O bond length. 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 and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.94–1.97 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 equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.92–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPr(CoO3)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 Ba2Pr2Co4O11 by Materials Project

Ba2Pr2Co4O11 crystallizes in the orthorhombic Cmmm 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, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.01 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.85 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.55–2.85 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Co–O bond distances ranging from 1.88–2.04 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.80–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Pr3+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to four Pr3+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to four Pr3+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗