Crystal and magnetic structures of the Ir(V) JeffIr = 0 double perovskite LaSrNiIrO6

Journal article

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 (T_N ​= ​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 J_eff ​= ​0 Ir⁵⁺ local configurations and indicate strong Ni(3d_x²−y²)¹ –O(2p)–Ir(5d_x²−y²)⁰–O(2p)–Ni(3d_x²−y²)¹ σ-type super-super-exchange is the dominant magnetic coupling interaction in the system.

Authors: Martínez de Irujo-Labalde, X; Page, JE; Morgan, HWT; McGrady, JE; Hayward, MA

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Elsevier
• Journal: Journal of Solid State Chemistry
• Volume: 315
• Article number: 123477
• Publication date: 2022-08-18
• Acceptance date: 2022-08-03
• DOI: 10.1016/j.jssc.2022.123477
• EISSN: 1095-726X
• ISSN: 0022-4596
• Language: English
• Keywords: Magnetic structure; 3d-5d double Perovskite; DFT; Neutron diffraction; FFR