Materials Data on Sr3CaIrO6 by Materials Project
Sr3CaIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ir4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CaIr octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
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