Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15), one Br(5), one F(1), and one F(2) atom. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Br(16), one Br(6), one F(1), one F(13), and one F(6) atom. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Br(17), one Br(7), one Br(8), one F(3), and one F(4) atom. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one Br(11), one Br(15), one Br(9), one F(3), and one F(5) atom. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Br(10), one Br(12), one Br(16), one F(4), and one F(5) atom. In the seventh Nb site, Nb(7) is bonded in a 5-coordinate geometry to one Br(2), one Br(7), one Br(9), one F(8), and one F(9) atom. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Br(10), one Br(3), one Br(8), one F(10), and one F(8) atom. In the ninth Nb site, Nb(9) is bonded in a 5-coordinate geometry to one Br(1), one Br(11), one Br(12), one F(10), and one F(9) atom. In the tenth Nb site, Nb(10) is bonded in a 5-coordinate geometry to one Br(13), one Br(2), one Br(4), one F(12), and one F(7) atom. In the eleventh Nb site, Nb(11) is bonded in a 5-coordinate geometry to one Br(14), one Br(3), one Br(6), one F(11), and one F(12) atom. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Br(1), one Br(5), one F(11), one F(13), and one F(7) atom. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Nb(12) and one Nb(9) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Nb(10) and one Nb(7) atom. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to one Nb(11) and one Nb(8) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(10) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(12) and one Nb(2) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Nb(11) and one Nb(3) atom. In the seventh Br site, Br(7) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(7) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(8) atom. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(7) atom. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(8) atom. In the eleventh Br site, Br(11) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(9) atom. In the twelfth Br site, Br(12) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(9) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Nb(10) and one Nb(2) atom. In the fourteenth Br site, Br(14) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(11) atom. In the fifteenth Br site, Br(15) is bonded in a bent 120 degrees geometry to one Nb(2) and one Nb(5) atom. In the sixteenth Br site, Br(16) is bonded in a bent 120 degrees geometry to one Nb(3) and one Nb(6) atom. In the seventeenth Br site, Br(17) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(4) atom. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(2) and one Nb(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Nb(4) and one Nb(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Nb(4) and one Nb(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Nb(5) and one Nb(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in an L-shaped geometry to one Nb(10) and one Nb(12) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Nb(7) and one Nb(8) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Nb(7) and one Nb(9) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Nb(8) and one Nb(9) atom. In the eleventh F site, F(11) is bonded in an L-shaped geometry to one Nb(11) and one Nb(12) atom. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Nb(10) and one Nb(11) atom. In the thirteenth F site, F(13) is bonded in an L-shaped geometry to one Nb(12) and one Nb(3) atom.
Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. The Nb(1)-Br(14) bond length is 2.61 Å. The Nb(1)-Br(17) bond length is 2.74 Å. The Nb(1)-Br(4) bond length is 2.59 Å. The Nb(1)-F(2) bond length is 2.08 Å. The Nb(1)-F(6) bond length is 2.10 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15), one Br(5), one F(1), and one F(2) atom. The Nb(2)-Br(13) bond length is 2.60 Å. The Nb(2)-Br(15) bond length is 2.75 Å. The Nb(2)-Br(5) bond length is 2.60 Å. The Nb(2)-F(1) bond length is 2.09 Å. The Nb(2)-F(2) bond length is 2.08 Å. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Br(16), one Br(6), one F(1), one F(13), and one F(6) atom. The Nb(3)-Br(16) bond length is 2.74 Å. The Nb(3)-Br(6) bond length is 2.59 Å. The Nb(3)-F(1) bond length is 2.08 Å. The Nb(3)-F(13) bond length is 2.09 Å. The Nb(3)-F(6) bond length is 2.07 Å. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Br(17), one Br(7), one Br(8), one F(3), and one F(4) atom. The Nb(4)-Br(17) bond length is 2.74 Å. The Nb(4)-Br(7) bond length is 2.61 Å. The Nb(4)-Br(8) bond length is 2.60 Å. The Nb(4)-F(3) bond length is 2.09 Å. The Nb(4)-F(4) bond length is 2.08 Å. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one Br(11), one Br(15), one Br(9), one F(3), and one F(5) atom. The Nb(5)-Br(11) bond length is 2.61 Å. The Nb(5)-Br(15) bond length is 2.75 Å. The Nb(5)-Br(9) bond length is 2.59 Å. The Nb(5)-F(3) bond length is 2.08 Å. The Nb(5)-F(5) bond length is 2.08 Å. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Br(10), one Br(12), one Br(16), one F(4), and one F(5) atom. The Nb(6)-Br(10) bond length is 2.60 Å. The Nb(6)-Br(12) bond length is 2.60 Å. The Nb(6)-Br(16) bond length is 2.77 Å. The Nb(6)-F(4) bond length is 2.09 Å. The Nb(6)-F(5) bond length is 2.08 Å. In the seventh Nb site, Nb(7) is bonded in a 5-coordinate geometry to one Br(2), one Br(7), one Br(9), one F(8), and one F(9) atom. The Nb(7)-Br(2) bond length is 2.73 Å. The Nb(7)-Br(7) bond length is 2.59 Å. The Nb(7)-Br(9) bond length is 2.61 Å. The Nb(7)-F(8) bond length is 2.08 Å. The Nb(7)-F(9) bond length is 2.08 Å. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Br(10), one Br(3), one Br(8), one F(10), and one F(8) atom. The Nb(8)-Br(10) bond length is 2.60 Å. The Nb(8)-Br(3) bond length is 2.74 Å. The Nb(8)-Br(8) bond length is 2.60 Å. The Nb(8)-F(10) bond length is 2.08 Å. The Nb(8)-F(8) bond length is 2.09 Å. In the ninth Nb site, Nb(9) is bonded in a 5-coordinate geometry to one Br(1), one Br(11), one Br(12), one F(10), and one F(9) atom. The Nb(9)-Br(1) bond length is 2.74 Å. The Nb(9)-Br(11) bond length is 2.60 Å. The Nb(9)-Br(12) bond length is 2.61 Å. The Nb(9)-F(10) bond length is 2.08 Å. The Nb(9)-F(9) bond length is 2.08 Å. In the tenth Nb site, Nb(10) is bonded in a 5-coordinate geometry to one Br(13), one Br(2), one Br(4), one F(12), and one F(7) atom. The Nb(10)-Br(13) bond length is 2.60 Å. The Nb(10)-Br(2) bond length is 2.74 Å. The Nb(10)-Br(4) bond length is 2.61 Å. The Nb(10)-F(12) bond length is 2.09 Å. The Nb(10)-F(7) bond length is 2.10 Å. In the eleventh Nb site, Nb(11) is bonded in a 5-coordinate geometry to one Br(14), one Br(3), one Br(6), one F(11), and one F(12) atom. The Nb(11)-Br(14) bond length is 2.59 Å. The Nb(11)-Br(3) bond length is 2.75 Å. The Nb(11)-Br(6) bond length is 2.61 Å. The Nb(11)-F(11) bond length is 2.09 Å. The Nb(11)-F(12) bond length is 2.08 Å. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Br(1), one Br(5), one F(11), one F(13), and one F(7) atom. The Nb(12)-Br(1) bond length is 2.74 Å. The Nb(12)-Br(5) bond length is 2.60 Å. The Nb(12)-F(11) bond length is 2.07 Å. The Nb(12)-F(13) bond length is 2.09 Å. The Nb(12)-F(7) bond length is 2.08 Å. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Nb(12) and one Nb(9) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Nb(10) and one Nb(7) atom. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to one Nb(11) and one Nb(8) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(10) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(12) and one Nb(2) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Nb(11) and one Nb(3) atom. In the seventh Br site, Br(7) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(7) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(8) atom. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(7) atom. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(8) atom. In the eleventh Br site, Br(11) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(9) atom. In the twelfth Br site, Br(12) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(9) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Nb(10) and one Nb(2) atom. In the fourteenth Br site, Br(14) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(11) atom. In the fifteenth Br site, Br(15) is bonded in a bent 120 degrees geometry to one Nb(2) and one Nb(5) atom. In the sixteenth Br site, Br(16) is bonded in a bent 120 degrees geometry to one Nb(3) and one Nb(6) atom. In the seventeenth Br site, Br(17) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(4) atom. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(2) and one Nb(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Nb(4) and one Nb(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Nb(4) and one Nb(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Nb(5) and one Nb(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in an L-shaped geometry to one Nb(10) and one Nb(12) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Nb(7) and one Nb(8) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Nb(7) and one Nb(9) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Nb(8) and one Nb(9) atom. In the eleventh F site, F(11) is bonded in an L-shaped geometry to one Nb(11) and one Nb(12) atom. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Nb(10) and one Nb(11) atom. In the thirteenth F site, F(13) is bonded in an L-shaped geometry to one Nb(12) and one Nb(3) atom.