Neutron diffraction study of nitride perovskite LaReN3

Simon Kloβ, Clemens Ritter, John Paul Attfield

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

Nitride perovskites ABN 3 are extremely rare with only two known instances of bulk-phase materials, ThTaN 3 and LaReN 3 . Here, we present a powder neutron diffraction study of the recently-reported nitride perovskite LaReN 3 . A full structural model of LaReN 3 at 300 K ( [[EQUATION]] , a = 5.58523(5), b = 5.59297(5), c = 7.90419(6) Å, α = 89.9170(8), β = 90.1729(7), γ = 90.1709(7)°) has been refined simultaneously against powder neutron and previously-collected synchrotron X-ray diffraction data. This indicates that the triclinic distortion is due to cooperative electronic distortions of ReN 6 octahedra, and also demonstrates that all nitrogen positions are fully occupied so the sample is stoichiometric LaReN 3 . Lattice strains derived from fits to variable temperature powder neutron data from 5 to 300 K indicate that LaReN 3 undergoes structural transitions to higher symmetry perovskite tilt structures between 300 and 350 K.
Original languageEnglish
JournalJournal of Inorganic and General Chemistry
Early online date9 Aug 2022
Publication statusE-pub ahead of print - 9 Aug 2022


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