Materials Data on Sr2TbCu2IrO8 by Materials Project

IrSr2TbCu2O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.95 Å. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Tb–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with four equivalent IrO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ir–O bond distances ranging from 1.93–2.04 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one IrO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (1.95 Å) and one longer (2.27 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ir5+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 7–11°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tb3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ir5+ atoms.