Materials Data on YBiRu2O7 by Materials Project

Abstract

YRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. There are two inequivalent Ru4+ sites. In the first 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 YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. 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 YO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.53 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ru4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ru4+ atoms to form distorted OY2Ru2 tetrahedra that share corners with six OY2Ru2 tetrahedra and an edgeedge with one OY2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.