The crystal structure of SrIrO3

Abstract

Abstract The structure of SrIrO3 was determined by single crystal X-ray diffraction. The crystals are cubic, space group I2/m[unk] (No. 204 Int. Tables), with a = 9.340(2) Å, V = 814.83 Å3, Z = 12, Dx = 8.017 g/cm3, Mr = 327.817, MoK α = 0.71073, μ = 679.04 cm−1, F(000) = 1668, room temperature, R = 0.026, Rw = 0.018 for 336 reflections with I > 3σ(I). The structure consists of pairs of edge-sharing IrO6 octahedra which are alternately linked via apical oxygens to the unshared edges of other octahedron pairs to a three dimensional body-centered framework. The Sr atom positions are disordered along the <111> directions occupying four special positions in 0,0,0 1/4,1/4,1/4, x 1,x 1,x 1, and x 2,x 2,x 2; x 1 = 0.2972(3), x 2 = 0.3573(2). Every split Sr at one of these four special positions is coordinated by six oxygen atoms [mean distance 2.782(5) Å]. The mean coordination distances of Sr to oxygen atoms are 2.690(6) and 2.602(4), and 2.496(2) and 3.338(8) Å, respectively. The Ir—O distances in the octahedra range from 1.961(5) to 1.980(6) Å, mean value 1.973(6) Å.