Materials Data on Sm3OsO7 by Materials Project

Abstract

Sm3OsO7 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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.59 Å. In the second 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 2.37–2.56 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Sm–O bond distances ranging from 2.27–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Sm–O bond distances ranging from 2.27–2.55 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 2.30–2.65 Å. In the sixth 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 2.30–2.64 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Os–O bond distances ranging from 1.98–2.01 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Os5+ atom. In the fourth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Os trigonal pyramids. 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 OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the sixth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Os trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Os trigonal pyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Os5+ atom. In the tenth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Os trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Os trigonal pyramids, and edges with two OSm4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Os5+ atoms.