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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2Ru2O7 by Materials Project

Sm2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.24 Å) and six longer (2.53 Å) Sm–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with six equivalent OSm2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ru2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3RuO7 by Materials Project

Sm3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.71 Å) Sm–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 SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2RuO5 by Materials Project

Sm2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.32–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.51 Å. Ru4+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent SmO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with four OSm3Ru tetrahedra. In the second O2- site, O2- is bonded to three Sm3+ and one Ru4+ atom to form a mixture of distorted edge and corner-sharing OSm3Ru tetrahedra. In the third O2- site, O2- is bonded to three Sm3+ and one Ru4+ atom to form OSm3Ru tetrahedra that share corners with nine OSm4 tetrahedra and edges with four OSm3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Sm3+ and two equivalent Ru4+ atoms to form distorted OSm2Ru2 tetrahedra that share corners with six OSm4 tetrahedra and edges with five OSm3Ru tetrahedra.

36 MATERIALS SCIENCE↗