TY - JOUR
T1 - Neutron diffraction study of nitride perovskite LaReN3
AU - Kloβ, Simon
AU - Ritter, Clemens
AU - Attfield, John Paul
N1 - Funding Information:
The authors acknowledge EPSRC for funding and STFC for provision of beamtime at the Institut Laue‐Langevin (ILL).
Publisher Copyright:
© 2022 The Authors. Zeitschrift für anorganische und allgemeine Chemie published by Wiley-VCH GmbH.
PY - 2022/8/9
Y1 - 2022/8/9
N2 - 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.
AB - 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.
U2 - 10.1002/zaac.202200194
DO - 10.1002/zaac.202200194
M3 - Article
JO - Journal of Inorganic and General Chemistry
JF - Journal of Inorganic and General Chemistry
SN - 0044-2313
ER -