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

DOI: 10.1016/j.jssc.2022.123477

Authors: Xabier Martinez De Irujo-Labalde (University of Oxford) , Jacob E. Page (University of Oxford) , Harry W. T. Morgan (University of Oxford) , John E. Mcgrady (University of Oxford) , Michael A. Hayward (University of Oxford)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Solid State Chemistry , VOL 59

State: Published (Approved)
Published: August 2022
Diamond Proposal Number(s): 25166

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() (Kobayashi et al., 1999) [1]–O(2p)–Ir()0–O(2p)–Ni() (Kobayashi et al., 1999) [1] σ-type super-super-exchange is the dominant magnetic coupling interaction in the system.

Journal Keywords: 3d-5d double Perovskite; Magnetic structure; Neutron diffraction; DFT

Diamond Keywords: Antiferromagnetism

Subject Areas: Materials, Chemistry, Physics


Instruments: I11-High Resolution Powder Diffraction

Added On: 24/08/2022 08:50

Documents:
1-s2.0-S0022459622006028-main.pdf

Discipline Tags:

Quantum Materials Physics Physical Chemistry Chemistry Magnetism Materials Science Perovskites Metallurgy

Technical Tags:

Diffraction X-ray Powder Diffraction