NbMoSe3 crystallizes in the monoclinic P2_1/m space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Mo(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms to form distorted edge-sharing MoSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Mo(1) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms.
NbMoSe3 crystallizes in the monoclinic P2_1/m space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. There are two shorter (2.72 Å) and one longer (3.06 Å) Nb(1)-Se(1) bond length. All Nb(1)-Se(2) bond lengths are 2.58 Å. Mo(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(3) atoms to form distorted edge-sharing MoSe6 octahedra. The Mo(1)-Se(2) bond length is 2.73 Å. Both Mo(1)-Se(1) bond lengths are 2.75 Å. There is one shorter (2.46 Å) and two longer (2.52 Å) Mo(1)-Se(3) bond lengths. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Mo(1) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms.