BaH3O6I crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 15-coordinate geometry to one H(1), one H(2), one H(3), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ba(1), one O(1), and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1) and one O(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Ba(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(2), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one H(3), and one I(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one I(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one H(1), and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(3), and one I(1) atom. I(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom.
BaH3O6I crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 15-coordinate geometry to one H(1), one H(2), one H(3), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-H(1) bond length is 2.88 Å. The Ba(1)-H(2) bond length is 2.88 Å. The Ba(1)-H(3) bond length is 2.90 Å. There is one shorter (2.94 Å) and one longer (2.99 Å) Ba(1)-O(1) bond length. There is one shorter (2.90 Å) and one longer (3.05 Å) Ba(1)-O(2) bond length. There is one shorter (2.89 Å) and one longer (3.03 Å) Ba(1)-O(3) bond length. There is one shorter (2.87 Å) and one longer (3.07 Å) Ba(1)-O(4) bond length. There is one shorter (2.91 Å) and one longer (2.95 Å) Ba(1)-O(5) bond length. There is one shorter (2.96 Å) and one longer (2.98 Å) Ba(1)-O(6) bond length. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Ba(1), one O(1), and one O(5) atom. The H(1)-O(1) bond length is 1.02 Å. The H(1)-O(5) bond length is 1.63 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Ba(1) and one O(2) atom. The H(2)-O(2) bond length is 1.01 Å. In the third H site, H(3) is bonded in a single-bond geometry to one Ba(1), one O(3), and one O(6) atom. The H(3)-O(3) bond length is 1.71 Å. The H(3)-O(6) bond length is 1.02 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(1), and one I(1) atom. The O(1)-I(1) bond length is 1.98 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(2), and one I(1) atom. The O(2)-I(1) bond length is 2.02 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one H(3), and one I(1) atom. The O(3)-I(1) bond length is 1.86 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one I(1) atom. The O(4)-I(1) bond length is 1.85 Å. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one H(1), and one I(1) atom. The O(5)-I(1) bond length is 1.86 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one H(3), and one I(1) atom. The O(6)-I(1) bond length is 1.99 Å. I(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom.