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LaSr3NiRuO4H4: a 4d transition-metal oxide-hydride containing metal hydride sheets

DOI: 10.1002/anie.201800989 DOI Help

Authors: Lun Jin (University of Oxford) , Michael Lane (University of Oxford) , Dihao Zeng (University of Oxford) , Franziska K. K. Kirschner (University of Oxford) , Franz Lang (University of Oxford) , Pascal Manuel (ISIS Facility) , Stephen J. Blundell (ISIS Facility) , John E. Mcgrady (University of Oxford) , Michael Hayward (University of Oxford)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Angewandte Chemie International Edition

State: Published (Approved)
Published: March 2018
Diamond Proposal Number(s): 13284

Abstract: We report the synthesis of the first 4d transition metal oxide‐hydride, LaSr3NiRuO4H4, prepared via topochemical anion exchange. Neutron diffraction data show that the hydride ions occupy the equatorial anion sites in the host lattice and as a result the Ru and Ni cations are located in a plane containing only hydride ligands ‐ a unique structural feature with obvious parallels to the CuO2 sheets present in the superconducting cuprates. DFT calculations confirm the presence of S = ½ Ni1+ and S = 0, Ru2+ centres, but neutron diffraction and μSR data show no evidence for long‐range magnetic order between the Ni centres down to 1.8 K. The observed weak inter‐cation magnetic coupling can be attributed to poor overlap between Ni 3d_(z^2 ) and H 1s in the super‐exchange pathways.

Journal Keywords: oxide-hydride; neutron diffraction; density functional theory; transition metals

Subject Areas: Chemistry

Instruments: I11-High Resolution Powder Diffraction