Materials Data on Gd3Bi(Ru2O7)2 by Materials Project

Abstract

Gd3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.54 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 GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. 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 BiO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.27 Å) and six longer (2.53 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OGd3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two equivalent Ru4+, and one Bi3+ atom.