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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2LaRuO6 by Materials Project

Ba2LaRuO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.35 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All La–O bond lengths are 2.36 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaRuO6 by Materials Project

Ba2LaRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 2.79–3.37 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are four shorter (2.36 Å) and two longer (2.37 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. 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 5-coordinate geometry to four equivalent Ba2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaRu2O9 by Materials Project

Ba3LaRu2O9 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 2.85–3.42 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 LaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.01 Å) Ba–O bond lengths. La3+ is bonded to six equivalent O2- atoms to form LaO6 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 La–O bond lengths are 2.34 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 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 (2.06 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first 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 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ru+4.50+ atom.

36 MATERIALS SCIENCE↗