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Zr3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (2.25 Å) and four longer (2.47 Å) Zr–N bond lengths. N3- is bonded to six equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing NZr6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°.
Zr3N4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Zr–N bond distances ranging from 2.10–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.76 Å. In the third Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Zr–N bond distances ranging from 2.12–2.41 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four equivalent NZr4 trigonal pyramids, edges with two equivalent NZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three equivalent NZr6 octahedra, corners with four equivalent NZr4 tetrahedra, corners with two equivalent NZr4 trigonal pyramids, and edges with three equivalent NZr6 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. In the third N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share a cornercorner with one NZr4 tetrahedra, corners with three equivalent NZr4 trigonal pyramids, edges with four equivalent NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with three equivalent NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms.
Zr3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Zr–N bond distances ranging from 2.07–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share corners with three equivalent NZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with nine equivalent NZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr4+ atoms to form NZr4 tetrahedra that share corners with six equivalent NZr6 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent NZr6 octahedra, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
Zr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN4 tetrahedra and edges with six equivalent ZrN6 octahedra. All Zr–N bond lengths are 2.23 Å. In the second Zr4+ site, Zr4+ is bonded to four equivalent N3- atoms to form corner-sharing ZrN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–N bond lengths are 2.12 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Zr4+ atoms.