Materials Data on NdBi3(Ru2O7)2 by Materials Project

Abstract

NdBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Nd–O bond lengths. 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 BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 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 NdO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent Bi3+ atoms to form corner-sharing ONdBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ru4+, and one Bi3+ atom.