Materials Data on Ba3YIr2O9 by Materials Project

Abstract

Ba3YIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3YO6 framework. In each Ir2O3 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ir–O bond lengths are 1.98 Å. O2- is bonded in an L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3YO6 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Y3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.