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DOE OSTI2020

Materials Data on Mn4N by Materials Project

Mn4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve equivalent Mn atoms to form MnMn12 cuboctahedra that share corners with twelve equivalent MnMn12 cuboctahedra, faces with six equivalent MnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. All Mn–Mn bond lengths are 2.66 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Mn and two equivalent N atoms. Both Mn–N bond lengths are 1.88 Å. 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 MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4N by Materials Project

Mn4N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn framework. In the Mn framework, there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn atoms to form corner-sharing MnMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Mn atoms. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Mn atoms. In the fourth Mn site, Mn is bonded in a linear geometry to two equivalent Mn atoms.

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↗