Nb3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(3), two equivalent N(2), and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-58°. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Nb(2) and three equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.
Nb3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(3), two equivalent N(2), and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-58°. The Nb(1)-N(3) bond length is 2.26 Å. There is one shorter (1.96 Å) and one longer (2.06 Å) Nb(1)-N(2) bond length. There are two shorter (2.05 Å) and one longer (2.32 Å) Nb(1)-N(1) bond length. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. Both Nb(2)-N(1) bond lengths are 2.13 Å. Both Nb(2)-N(2) bond lengths are 2.10 Å. Both Nb(2)-N(3) bond lengths are 2.05 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Nb(2) and three equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.