Materials Data on Bi2Ir2O7 by Materials Project
Bi2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ir–O bond lengths are 2.03 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.26 Å) and six longer (2.55 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra.