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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2PrRuO6 by Materials Project

Ba2PrRuO6 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 BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 3.06 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.33 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3PrRu2O9 by Materials Project

Ba3PrRu2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent PrO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–O bond lengths are 2.33 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.07 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PrRuO6 by Materials Project

Ba2PrRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.35 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pr–O bond lengths are 2.35 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr(RuO4)3 by Materials Project

Ba4Pr(RuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one PrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.27 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.39 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Pr–O bond distances ranging from 2.31–2.33 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.31 Å) and four longer (2.32 Å) Pr–O bond lengths. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent PrO6 octahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.05 Å. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ru–O bond distances ranging from 1.93–2.08 Å. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PrRuO6 by Materials Project

Ba2PrRuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.31 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Pr–O bond lengths are 2.34 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr(RuO4)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↗