Materials Data on BiRu2O7 by Materials Project
Ru2BiO7 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.89–1.98 Å. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ru–O bond distances ranging from 1.88–2.00 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+5.50+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ru+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru+5.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru+5.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi3+ atoms.