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DOE OSTI2020

Materials Data on Mn3AlN by Materials Project

Mn3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Mn–Al bond lengths are 2.67 Å. Both Mn–N bond lengths are 1.88 Å. Al is bonded to twelve equivalent Mn atoms to form AlMn12 cuboctahedra that share corners with twelve equivalent AlMn12 cuboctahedra, faces with six equivalent AlMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent AlMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2024

“Mn 3 AlN” is Really Mn 4 N

We investigate the synthesis of antiperovskite “Mn 3 AlN” using the published synthesis procedure, as well as several new reaction pathways. In each case, only a combination of antiperovskite Mn 4 N and Mn 5 Al 8 or precursors is obtained. The identity of the obtained antiperovskite phase is unambiguously determined to be Mn4N via synchrotron powder X-ray diffraction (SPXRD), X-ray absorption spectroscopy (XAS), and magnetometry. The experimental results are further supported by thermochemical calculations informed by density functional theory (DFT), which find Mn 3 AlN to be metastable versus decomposition into Mn and AlN. The DFT-based calculations also predict an antiferromagnetic ground state for Mn3AlN. This directly contradicts the previously reported ferromagnetic behavior of "Mn 3 AlN". Instead, the observed magnetic behavior is consistent with ferrimagnetic Mn 4 N. We examine the data in the original publication and conclude that the compound reported to be Mn 3 AlN is in fact Mn 4 N.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗