BaNbO16I5 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(2), one O(4), one O(5), one O(6), and one O(7) atom. Nb(1) is bonded in a distorted octahedral geometry to one O(10), one O(12), one O(3), one O(6), one O(8), and one O(9) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one I(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one I(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one I(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one I(1), and one I(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one I(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Nb(1), and one I(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1) and one I(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Nb(1) and one I(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Nb(1) and one I(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one Nb(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ba(1), one I(4), and one I(5) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ba(1), one Nb(1), and one I(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one I(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1), one I(1), and one I(5) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one I(5) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one I(1) and one I(4) atom. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one O(14), one O(16), one O(4), and one O(8) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(12), and one O(5) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(13), one O(4), one O(7), and one O(9) atom. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(2), and one O(3) atom. In the fifth I site, I(5) is bonded in a distorted see-saw-like geometry to one O(11), one O(14), one O(15), and one O(6) atom.
BaNbO16I5 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 10-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(2), one O(4), one O(5), one O(6), and one O(7) atom. The Ba(1)-O(10) bond length is 2.77 Å. The Ba(1)-O(11) bond length is 2.73 Å. The Ba(1)-O(12) bond length is 3.18 Å. The Ba(1)-O(13) bond length is 3.13 Å. The Ba(1)-O(14) bond length is 3.28 Å. The Ba(1)-O(2) bond length is 3.07 Å. The Ba(1)-O(4) bond length is 2.76 Å. The Ba(1)-O(5) bond length is 2.64 Å. The Ba(1)-O(6) bond length is 3.22 Å. The Ba(1)-O(7) bond length is 2.80 Å. Nb(1) is bonded in a distorted octahedral geometry to one O(10), one O(12), one O(3), one O(6), one O(8), and one O(9) atom. The Nb(1)-O(10) bond length is 1.77 Å. The Nb(1)-O(12) bond length is 2.04 Å. The Nb(1)-O(3) bond length is 2.38 Å. The Nb(1)-O(6) bond length is 2.08 Å. The Nb(1)-O(8) bond length is 2.07 Å. The Nb(1)-O(9) bond length is 2.03 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one I(2) atom. The O(1)-I(2) bond length is 1.81 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one I(4) atom. The O(2)-I(4) bond length is 1.83 Å. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one I(4) atom. The O(3)-I(4) bond length is 1.86 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one I(1), and one I(3) atom. The O(4)-I(1) bond length is 1.82 Å. The O(4)-I(3) bond length is 2.69 Å. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one I(2) atom. The O(5)-I(2) bond length is 1.80 Å. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Nb(1), and one I(5) atom. The O(6)-I(5) bond length is 1.92 Å. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1) and one I(3) atom. The O(7)-I(3) bond length is 1.82 Å. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Nb(1) and one I(1) atom. The O(8)-I(1) bond length is 1.89 Å. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Nb(1) and one I(3) atom. The O(9)-I(3) bond length is 1.91 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one Nb(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ba(1), one I(4), and one I(5) atom. The O(11)-I(4) bond length is 1.84 Å. The O(11)-I(5) bond length is 2.59 Å. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ba(1), one Nb(1), and one I(2) atom. The O(12)-I(2) bond length is 1.94 Å. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1) and one I(3) atom. The O(13)-I(3) bond length is 1.81 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1), one I(1), and one I(5) atom. The O(14)-I(1) bond length is 2.57 Å. The O(14)-I(5) bond length is 1.82 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one I(5) atom. The O(15)-I(5) bond length is 1.80 Å. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one I(1) and one I(4) atom. The O(16)-I(1) bond length is 1.82 Å. The O(16)-I(4) bond length is 2.51 Å. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one O(14), one O(16), one O(4), and one O(8) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(12), and one O(5) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one O(13), one O(4), one O(7), and one O(9) atom. In the fourth I site, I(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(2), and one O(3) atom. In the fifth I site, I(5) is bonded in a distorted see-saw-like geometry to one O(11), one O(14), one O(15), and one O(6) atom.