Readme for Documentation of Research Datasets Readme Creator: Kloß, Simon D. Readme Creation Date: 2025-12-15 ______________________________ Research Dataset Title: Structural and magnetic characterization of LnReN2 (Ln = Pr, Nd) - powder diffraction and magnetization data DOI of Publication 10.1002/anie.202519710 Data Collection Location: Institut Laue-Langevin (ILL), Grenoble, France; ISIS Neutron and Muon Source, Oxfort, Great Britain; Ludwig-Maximilians-Universität München, Germany Version: 1.0 Version Changes: - Publisher: Kloß, Simon D.; Ludwig-Maximilians-Universität München Publisher Identifier: Ludwig-Maximilians-Universität München ______________________________ Dataset Creator 1: Kloß, Simon D. Creator 1 Identifier: 0000-0002-7188-5729 Creator 1 Affiliation: Ludwig-Maximilians-Universität München Contributor 1: Werhahn, Dominik Contributor 1 Affiliation: Ludwig-Maximilians-Universität München Contributor 1 Type: Researcher Contributor 2: Buda, Amalina T. Contributor 2 Affiliation: Ludwig-Maximilians-Universität München Contributor 2 Type: Researcher Contributor 3: Steinberg, Simon Contributor 3 Affiliation: RWTH Aachen Contributor 3 Type: Researcher Contributor 4: Manuel, Pascal Contributor 4 Affiliation: ISIS Neutron and Muon Source, Oxford Contributor 4 Type: DataCollector Contributor 5: Ritter, Clemens Contributor 5 Affiliation: Institut Laue-Langevin, Grenoble Contributor 5 Type: DataCollector Contributor 6: Attfield, J. Paul Contributor 6 Affiliation: University of Edinburgh Contributor 6 Type: Researcher ______________________________ Project Name: Possible Peierls Distortion through Re2 Dimer Formation in the LaNiO2-type Nitrides LnReN2 (Ln = Pr, Nd) ______________________________ Abstract: This dataset contains structural, magnetic, and electronic structure characterization data for LaNiO2-type nitrides LnReN2 (Ln = Pr, Nd). The compounds were synthesized via high-pressure high-temperature synthesis at 8 GPa and ca. 1000 °C using a multianvil large-volume press and represent rare examples of anion-vacancy ordered perovskite-related nitrides with metal-metal bonding. Structural Data: Powder X-ray and neutron diffraction data were collected at 300 K (powder XRD at LMU Munich, powder neutron diffraction at D20 beamline of Institut Laue-Langevin for PrReN2 and WISH beamline at ISIS for NdReN2). The structure crystallizes in orthorhombic space group Cmmm (no. 65) and represents a distorted variant of the LaNiO2-type structure. The distortion originates from Re dimerization with short Re-Re distances and subsequent layer buckling. Co-refinement of neutron and X-ray data at 300 K yielded lattice parameters for PrReN2 of a = 6.85813(11), b = 7.9293(6), c = 3.9652(3) Å and for NdReN2 of a = 6.8270(2), b = 7.8912(3), c = 3.9429(2) Å. Magnetic Data: Magnetization measurements were performed in the temperature range 2-300 K at various applied fields. Correction for Diamagnetic Contribution of Capsule: diamagnetic_correction = 0.000000148 - (0.00000000906 * Field) Moment_Corrected = Moment_Raw - diamagnetic_correction Temperature-dependent data show antiferromagnetic ordering of Nd³⁺ moments in NdReN2 at TN = 15.5 K. Field-dependent magnetization measurements were conducted at different temperatures. Powder neutron diffraction at low temperatures revealed long-range antiferromagnetic order of Nd³⁺. A mangetic CIF of the magnetic structure is included in the Research data. Keywords: nitridorhenate, Peierls distortion, powder neutron diffraction, magnetism, solid-state chemistry, dimers, high-pressure synthesis, Rietveld refinement, susceptibility, metal-metal bonding, anion-vacancy ordering, perovskite-related structures Data Collection Method: Synthesis via high-pressure high-temperature conditions (8 GPa, ca. 1000 °C) in a multianvil large-volume press using NH4N3 as nitrogen source. Structure determination through Rietveld refinement of powder neutron diffraction data (D20 at ILL for PrReN2, WISH at ISIS for NdReN2) and powder X-ray diffraction data. Co-refinement of neutron and X-ray data at 300 K. Magnetic characterization using SQUID magnetometry (temperature-dependent 2-300 K, field-dependent measurements). Compositional analysis using energy-dispersive X-ray spectroscopy. DFT calculations for electronic structure analysis using VASP with PBE functional. Temperature-dependent powder X-ray diffraction for thermal stability studies. ______________________________ File List: (Run List is included in File Structure where needed) NdReN2_1_5K_Neutron_Ibmma.mcif PrReN2_1_4K_2_4A.dat PrReN2_1_4K-50K+50000.dat PrReN2_50K_2_4A.dat PrReN2_RT_1_54A.dat PXRD_PrReN2.xy 56861-5_6raw-0.dat 56851-1_10raw-0.dat 56851-2_9raw-0.dat 56851-3_8raw-0.dat 56851-4_7raw-0.dat 56851-5_6raw-0.dat 56852-1_10raw-0.dat 56852-2_9raw-0.dat 56852-3_8raw-0.dat 56852-4_7raw-0.dat 56852-5_6raw-0.dat 56853-1_10raw-0.dat 56853-2_9raw-0.dat 56853-3_8raw-0.dat 56853-4_7raw-0.dat 56853-5_6raw-0.dat 56854-1_10raw-0.dat 56854-2_9raw-0.dat 56854-3_8raw-0.dat 56854-4_7raw-0.dat 56854-5_6raw-0.dat 56855-1_10raw-0.dat 56855-2_9raw-0.dat 56855-3_8raw-0.dat 56855-4_7raw-0.dat 56855-5_6raw-0.dat 56856-1_10raw-0.dat 56856-2_9raw-0.dat 56856-3_8raw-0.dat 56856-4_7raw-0.dat 56856-5_6raw-0.dat 56857-1_10raw-0.dat 56857-2_9raw-0.dat 56857-3_8raw-0.dat 56857-4_7raw-0.dat 56857-5_6raw-0.dat 56858-1_10raw-0.dat 56858-2_9raw-0.dat 56858-3_8raw-0.dat 56858-4_7raw-0.dat 56858-5_6raw-0.dat 56859-1_10raw-0.dat 56859-2_9raw-0.dat 56859-3_8raw-0.dat 56859-4_7raw-0.dat 56859-5_6raw-0.dat 56860-1_10raw-0.dat 56860-2_9raw-0.dat 56860-3_8raw-0.dat 56860-4_7raw-0.dat 56860-5_6raw-0.dat 56861-1_10raw-0.dat 56861-2_9raw-0.dat 56861-3_8raw-0.dat 56861-4_7raw-0.dat PXRD_NdReN2.xy NdReN2_MVST_3T_300-2K.DAT NdReN2_MVST_100Oe_2K-300K.DAT NdReN2_MVSH_2K_5T.DAT NdReN2_MVSH_300K_5T.DAT PrReN2_MVST_100OE_2K-300K.DAT PrReN2_MVSH_2K_5T.DAT PrReN2_MVSH_300K_5T.DAT PrReN2_MVST_3T_300-2K.DAT File Formats: .dat, .txt, .xy ______________________________ Notes: Acknowledgments to the DFG for Emmy Nöther Program (Project KL 3368/3-1). Thanks to Institut Laue-Langevin for beamtime at D20 diffractometer and ISIS Neutron and Muon Source for beamtime at WISH diffractometer. This work contributes to understanding Peierls-type distortions and metal-metal bonding in solid-state nitrides. The o-LnReN2 materials represent a curious class of compounds at the border of classic nitridometallates, intermetallics, and low-dimensional complex chemistry, opening new synthetic routes for anion-vacancy ordered perovskite-related nitrides with interesting structural and magnetic properties.