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All sourcesNASA NTRSDOE OSTI
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 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↗