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Materials Data on Mn3N2 by Materials Project

Mn3N2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. There are four shorter (2.03 Å) and one longer (2.06 Å) Mn–N bond lengths. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.93 Å. N3- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗

Materials Data on Mn3N2 by Materials Project

Mn3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (1.84 Å) and one longer (2.48 Å) Mn–N bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent N3- atoms to form edge-sharing MnN6 octahedra. There are two shorter (2.25 Å) and four longer (2.28 Å) Mn–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Mn2+ atoms.

36 MATERIALS SCIENCE↗