Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. Sn(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded to one Nb(1), two equivalent Nb(2), and one Sn(1) atom to form a mixture of corner, face, and edge-sharing SNb3Sn trigonal pyramids.
Nb3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb(1)-S(1) bond lengths are 2.50 Å. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb(2)-S(1) bond lengths are 2.49 Å. Sn(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. All Sn(1)-S(1) bond lengths are 2.84 Å. S(1) is bonded to one Nb(1), two equivalent Nb(2), and one Sn(1) atom to form a mixture of corner, face, and edge-sharing SNb3Sn trigonal pyramids.