Abstract
LaSrNiIrO6 adopts a B-site cation-ordered double perovskite structure with a strong a–a–c + cooperative tilting distortion (space group P21/n a = 5.5931(1) Å, b = 5.5676(1) Å, c = 7.8850(1) Å, β = 90.01(1) o). Magnetization and neutron diffraction data indicate LaSrNiIrO6 adopts a ‘type II’ antiferromagnetic structure (TN = 70 K) in which the Ni spins are arranged in an antiferromagnetic manner with their next-nearest-neighbors, with no ordered moment observed for Ir. DFT calculations, including spin-orbit coupling effects, confirm S = 1 Ni2+ and Jeff = 0 Ir5+ local configurations and indicate strong Ni(3dx2−y2)1 –O(2p)–Ir(5dx2−y2)0–O(2p)–Ni(3dx2−y2)1 σ-type super-super-exchange is the dominant magnetic coupling interaction in the system.
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