Nb4Te17I4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Te(1), one Te(3), one Te(4), one Te(9), two equivalent Te(2), and two equivalent Te(6) atoms. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(3), one Te(4), one Te(7), one Te(8), one Te(9), and two equivalent Te(5) atoms. There are nine inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(4), and one I(1) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Te(6) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(7) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(1) atom. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to two equivalent Nb(2), one Te(8), and one I(2) atom. In the sixth Te site, Te(6) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Te(2), and one I(1) atom. In the seventh Te site, Te(7) is bonded in a 3-coordinate geometry to one Nb(2), one Te(3), and one Te(9) atom. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to two equivalent Nb(2) and two equivalent Te(5) atoms. In the ninth Te site, Te(9) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(7), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(6), and one Te(9) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(5) atom.
Nb4Te17I4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Te(1), one Te(3), one Te(4), one Te(9), two equivalent Te(2), and two equivalent Te(6) atoms. The Nb(1)-Te(1) bond length is 2.92 Å. The Nb(1)-Te(3) bond length is 2.93 Å. The Nb(1)-Te(4) bond length is 2.97 Å. The Nb(1)-Te(9) bond length is 3.00 Å. There is one shorter (2.86 Å) and one longer (2.87 Å) Nb(1)-Te(2) bond length. There is one shorter (2.83 Å) and one longer (2.86 Å) Nb(1)-Te(6) bond length. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Te(1), one Te(3), one Te(4), one Te(7), one Te(8), one Te(9), and two equivalent Te(5) atoms. The Nb(2)-Te(1) bond length is 2.88 Å. The Nb(2)-Te(3) bond length is 2.81 Å. The Nb(2)-Te(4) bond length is 2.82 Å. The Nb(2)-Te(7) bond length is 2.92 Å. The Nb(2)-Te(8) bond length is 3.02 Å. The Nb(2)-Te(9) bond length is 2.76 Å. There is one shorter (2.88 Å) and one longer (2.90 Å) Nb(2)-Te(5) bond length. There are nine inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(4), and one I(1) atom. The Te(1)-Te(4) bond length is 2.76 Å. The Te(1)-I(1) bond length is 3.42 Å. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Te(6) atom. The Te(2)-Te(6) bond length is 2.79 Å. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(7) atom. The Te(3)-Te(7) bond length is 2.78 Å. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(2), and one Te(1) atom. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to two equivalent Nb(2), one Te(8), and one I(2) atom. The Te(5)-Te(8) bond length is 2.87 Å. The Te(5)-I(2) bond length is 3.13 Å. In the sixth Te site, Te(6) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Te(2), and one I(1) atom. The Te(6)-I(1) bond length is 3.56 Å. In the seventh Te site, Te(7) is bonded in a 3-coordinate geometry to one Nb(2), one Te(3), and one Te(9) atom. The Te(7)-Te(9) bond length is 2.80 Å. In the eighth Te site, Te(8) is bonded in a 4-coordinate geometry to two equivalent Nb(2) and two equivalent Te(5) atoms. In the ninth Te site, Te(9) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Te(7), and one I(1) atom. The Te(9)-I(1) bond length is 3.45 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(6), and one Te(9) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Te(5) atom.