Materials Data on Yb2Ru2O7 by Materials Project

Abstract

Yb2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with six equivalent YbO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.21 Å) and six longer (2.56 Å) Yb–O bond lengths. 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 YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ru–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Yb3+ atoms to form corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ru4+ atoms.