Materials Data on Sm3RuO7 by Materials Project

Abstract

Sm3RuO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six 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 RuO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sm–O bond distances ranging from 2.26–2.51 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sm–O bond distances ranging from 2.27–2.51 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.95 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.56 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.94 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Ru trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Ru trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Ru5+ atom. In the seventh O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Ru5+ atoms. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Ru trigonal pyramids, and edges with two OSm4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Ru trigonal pyramid.