Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form ReN6 octahedra that share corners with four equivalent Re(2)N6 octahedra, corners with two equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, edges with two equivalent Re(2)N6 octahedra, and edges with two equivalent Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Re site, Re(2) is bonded to one N(1), one N(2), and four equivalent N(3) atoms to form ReN6 octahedra that share corners with four equivalent Re(1)N6 octahedra, corners with four equivalent Re(2)N6 octahedra, corners with four equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, and  an edgeedge with one Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the third Re site, Re(3) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing ReN4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(3), and two equivalent Re(2) atoms.
Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form ReN6 octahedra that share corners with four equivalent Re(2)N6 octahedra, corners with two equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, edges with two equivalent Re(2)N6 octahedra, and edges with two equivalent Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. Both Re(1)-N(1) bond lengths are 2.12 Å. Both Re(1)-N(2) bond lengths are 2.17 Å. Both Re(1)-N(3) bond lengths are 2.18 Å. In the second Re site, Re(2) is bonded to one N(1), one N(2), and four equivalent N(3) atoms to form ReN6 octahedra that share corners with four equivalent Re(1)N6 octahedra, corners with four equivalent Re(2)N6 octahedra, corners with four equivalent Re(3)N4 tetrahedra, edges with two equivalent Re(1)N6 octahedra, and  an edgeedge with one Re(3)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-45°. The Re(2)-N(1) bond length is 2.09 Å. The Re(2)-N(2) bond length is 2.07 Å. There are two shorter (2.11 Å) and two longer (2.16 Å) Re(2)-N(3) bond lengths. In the third Re site, Re(3) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing ReN4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Re(3)-N(1) bond length is 1.91 Å. The Re(3)-N(2) bond length is 1.92 Å. Both Re(3)-N(3) bond lengths are 1.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the second N site, N(2) is bonded in a distorted rectangular see-saw-like geometry to one Re(2), one Re(3), and two equivalent Re(1) atoms. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Re(1), one Re(3), and two equivalent Re(2) atoms.