Nb3CoSe6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. In the second Nb site, Nb(2) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. Co(1) is bonded to six equivalent Se(1) atoms to form CoSe6 octahedra that share corners with six equivalent Nb(2)Se6 pentagonal pyramids. Se(1) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Co(1) atom.
Nb3CoSe6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. There are three shorter (2.61 Å) and three longer (2.63 Å) Nb(1)-Se(1) bond lengths. In the second Nb site, Nb(2) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Nb(2)-Se(1) bond lengths are 2.61 Å. Co(1) is bonded to six equivalent Se(1) atoms to form CoSe6 octahedra that share corners with six equivalent Nb(2)Se6 pentagonal pyramids. All Co(1)-Se(1) bond lengths are 2.53 Å. Se(1) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Co(1) atom.