Materials Data on Ba2BiIrO6 by Materials Project
Ba2BiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ir–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are two shorter (2.32 Å) and four longer (2.33 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom.