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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(CoO3)2 by Materials Project

Pr(CoO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.68 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Co–O bond distances ranging from 1.78–2.09 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Co–O bond distances ranging from 1.78–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr4+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr4+ and two Co4+ 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 SrPr(CoO3)2 by Materials Project

SrPr(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.04 Å. Pr3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.91 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.87–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms.

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↗