Materials Data on Ba4IrO6 by Materials Project
Ba4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. O2- is bonded to five Ba2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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