Materials Data on Mn3N4 by Materials Project

Mn3N4 is Corundum-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with four equivalent MnN6 octahedra, corners with two equivalent MnN4 tetrahedra, edges with four MnN6 octahedra, and edges with two equivalent MnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.95 Å) and four longer (2.00 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with eight MnN6 octahedra, corners with four equivalent MnN4 tetrahedra, edges with two equivalent MnN6 octahedra, and an edgeedge with one MnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–N bond distances ranging from 1.96–2.02 Å. In the third Mn4+ site, Mn4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is one shorter (1.77 Å) and three longer (1.79 Å) Mn–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Mn4+ atoms to form distorted corner-sharing NMn4 trigonal pyramids. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Mn4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Mn4+ atoms.