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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaRuO3 by Materials Project

LaRuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ru3+ atoms to form distorted corner-sharing OLa2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ru3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3RuO7 by Materials Project

La3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of La–O bond distances ranging from 2.34–2.60 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.78 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2RuO5 by Materials Project

La2RuO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.05 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ru6O19 by Materials Project

La4Ru6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–3.00 Å. Ru+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ru+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3RuO7 by Materials Project

La3RuO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.36–2.65 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 2.34–2.81 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 2.39–2.70 Å. Ru5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa3Ru tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ru5+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Ru5+ atom to form distorted corner-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2RuO5 by Materials Project

La2RuO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.91 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.08 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.88 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ru–O bond distances ranging from 1.92–2.09 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ru–O bond distances ranging from 1.93–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ru4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ru4+ atoms. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗