Materials Data on Sm3Bi(Ru2O7)2 by Materials Project

Abstract

Sm3Bi(Ru2O7)2 crystallizes in the trigonal R-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 two equivalent BiO8 hexagonal bipyramids, edges with four equivalent SmO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, 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 50°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. All Ru–O bond lengths are 2.02 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.55 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Bi3+ atom to form OSm3Bi tetrahedra that share corners with ten OSm3Bi tetrahedra and edges with three equivalent OSm2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ru4+, and one Bi3+ atom.