Materials Data on Ba3CdIr2O9 by Materials Project

Abstract

Ba3Ir2CdO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with three equivalent CdO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CdO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ir–O bond distances ranging from 1.96–2.05 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Cd–O bond distances ranging from 2.25–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ir5+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Cd2+ atom.