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DOE OSTI · 1289518

Materials Data on Ba4IrO6 by Materials Project

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Abstract

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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36 MATERIALS SCIENCEBa-Ir-OBa4IrO6crystal structure

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2017-07-24. Materials Data on Ba4IrO6 by Materials Project. https://doi.org/10.17188/1289518

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