Ba3B6H2O13 crystallizes in the monoclinic Pc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one H(1), one O(1), one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(11), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(5), and one O(9) atom. In the fifth B site, B(5) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(6) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(3) and one O(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(11) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(5), and one B(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(3), and one B(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(3), and one B(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Ba(1), one Ba(3), one B(2), and one H(1) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ba(2), one Ba(3), one B(2), and one H(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one B(4) atom.
Ba3B6H2O13 crystallizes in the monoclinic Pc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Ba(1)-O(1) bond length is 2.73 Å. The Ba(1)-O(10) bond length is 2.72 Å. The Ba(1)-O(12) bond length is 3.14 Å. The Ba(1)-O(13) bond length is 2.72 Å. The Ba(1)-O(3) bond length is 2.80 Å. The Ba(1)-O(4) bond length is 2.96 Å. The Ba(1)-O(5) bond length is 2.92 Å. The Ba(1)-O(6) bond length is 2.91 Å. The Ba(1)-O(7) bond length is 2.75 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. The Ba(2)-O(11) bond length is 2.76 Å. The Ba(2)-O(12) bond length is 2.75 Å. The Ba(2)-O(2) bond length is 2.84 Å. The Ba(2)-O(5) bond length is 2.83 Å. The Ba(2)-O(6) bond length is 3.08 Å. The Ba(2)-O(8) bond length is 2.76 Å. The Ba(2)-O(9) bond length is 2.84 Å. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one H(1), one O(1), one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. The Ba(3)-H(1) bond length is 2.84 Å. The Ba(3)-O(1) bond length is 2.85 Å. The Ba(3)-O(10) bond length is 2.89 Å. The Ba(3)-O(11) bond length is 2.95 Å. The Ba(3)-O(12) bond length is 2.85 Å. The Ba(3)-O(13) bond length is 3.33 Å. The Ba(3)-O(2) bond length is 2.81 Å. The Ba(3)-O(3) bond length is 2.75 Å. The Ba(3)-O(4) bond length is 3.12 Å. The Ba(3)-O(8) bond length is 2.79 Å. The Ba(3)-O(9) bond length is 2.78 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing BO4 tetrahedra. The B(1)-O(3) bond length is 1.47 Å. The B(1)-O(4) bond length is 1.47 Å. The B(1)-O(5) bond length is 1.50 Å. The B(1)-O(7) bond length is 1.50 Å. In the second B site, B(2) is bonded to one O(10), one O(11), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. The B(2)-O(10) bond length is 1.51 Å. The B(2)-O(11) bond length is 1.50 Å. The B(2)-O(4) bond length is 1.47 Å. The B(2)-O(8) bond length is 1.48 Å. In the third B site, B(3) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form corner-sharing BO4 tetrahedra. The B(3)-O(2) bond length is 1.48 Å. The B(3)-O(6) bond length is 1.52 Å. The B(3)-O(7) bond length is 1.47 Å. The B(3)-O(8) bond length is 1.47 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(5), and one O(9) atom. The B(4)-O(13) bond length is 1.34 Å. The B(4)-O(5) bond length is 1.40 Å. The B(4)-O(9) bond length is 1.41 Å. In the fifth B site, B(5) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form corner-sharing BO4 tetrahedra. The B(5)-O(1) bond length is 1.51 Å. The B(5)-O(2) bond length is 1.46 Å. The B(5)-O(3) bond length is 1.46 Å. The B(5)-O(9) bond length is 1.51 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(6) atom. The B(6)-O(1) bond length is 1.42 Å. The B(6)-O(12) bond length is 1.35 Å. The B(6)-O(6) bond length is 1.40 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(3) and one O(10) atom. The H(1)-O(10) bond length is 1.01 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(11) atom. The H(2)-O(11) bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(5), and one B(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(3), and one B(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(3), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(3), and one B(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ba(1), one B(1), and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(2), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one Ba(3), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Ba(1), one Ba(3), one B(2), and one H(1) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ba(2), one Ba(3), one B(2), and one H(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one B(4) atom.