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DOE OSTI · 1312934

Materials Data on Sr4IrO6 by Materials Project

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Abstract

Sr4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.08 Å. O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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36 MATERIALS SCIENCEcrystal structureIr-O-SrSr4IrO6

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2020-07-18. Materials Data on Sr4IrO6 by Materials Project. https://doi.org/10.17188/1312934

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