Data to: Complex Magnetism in a Transition Metal Nitride

Zitation: Kloß, Simon: Data to: Complex Magnetism in a Transition Metal Nitride. 21. Oktober 2026. Open Data LMU. 10.5282/ubm/data.853

Be­schrei­bung

This dataset contains powder X-ray diffraction, powder neutron diffraction and magnetization data of Ca2CoN2, a transition metal nitride with Co(II) in linear two-fold coordination. The compound was synthesized from Ca3N2, Co and NaN3 at 8 GPa and ca. 800 °C using a multianvil large-volume press and crystallizes in the Na2HgO2-type structure (tetragonal, space group I4/mmm, no. 139) with lattice parameters a = 3.57175(9) Å, c = 12.4127(6) Å and V = 158.35(1) Å3 at 295 K. Powder neutron diffraction (D20, ILL) shows an incommensurate double-k spin density wave below TN = 54 K with propagation vectors (k 0 0) and (0 k 0), k = 0.5665(1) at 5 K, and magnetic moments aligned along the c axis (maximum amplitude 5.00(3) µB at 5 K and 3.21(7) µB at 46 K). The magnetic susceptibility follows the Curie-Weiss law between 150 and 300 K (µeff = 5.04(1) µB, Weiss temperature Θ = −222.7(2) K) and shows a broad maximum at 62 K, indicating dominant antiferromagnetic exchange and magnetic frustration on the body-centred tetragonal lattice. Temperature-dependent powder X-ray diffraction between 50 and 950 °C documents the thermal expansion and the decomposition of the compound above ca. 600 °C.

Stichwörter

nitride, Ca2CoN2, spin density wave, incommensurate magnetic structure, high-pressure synthesis

• Dokumententyp: Daten
• Name der Kontakt­person: Kloß, Simon
• E-Mail der Kontaktperson: simon.kloss at cup.lmu.de
• URL der Kontaktperson: https://kloss.cup.uni-muenchen.de/
• Fächer: Chemie und Pharmazie
• Dewey Dezimal­klassi­fikation: 500 Naturwissenschaften und Mathematik > 540 Chemie
• Eingestellt von: Dr. Simon Kloß