Ba2B6H4O13 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), 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(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the third B site, B(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. In the sixth B site, B(6) is bonded to one O(10), one O(11), one O(12), and one O(13) atom to form corner-sharing BO4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(2), one B(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(3), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(2), one B(5), and one B(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one B(4), and one B(6) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(4) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(3) atom.
Ba2B6H4O13 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(12), one O(13), one O(2), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Ba(1)-O(1) bond length is 2.90 Å. The Ba(1)-O(12) bond length is 2.97 Å. The Ba(1)-O(13) bond length is 3.10 Å. The Ba(1)-O(2) bond length is 2.82 Å. The Ba(1)-O(3) bond length is 2.92 Å. The Ba(1)-O(4) bond length is 2.78 Å. The Ba(1)-O(6) bond length is 2.81 Å. The Ba(1)-O(7) bond length is 2.81 Å. The Ba(1)-O(8) bond length is 2.80 Å. The Ba(1)-O(9) bond length is 2.66 Å. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. The Ba(2)-O(10) bond length is 3.02 Å. The Ba(2)-O(11) bond length is 2.88 Å. The Ba(2)-O(12) bond length is 2.82 Å. The Ba(2)-O(13) bond length is 2.87 Å. The Ba(2)-O(2) bond length is 2.79 Å. The Ba(2)-O(3) bond length is 3.08 Å. The Ba(2)-O(4) bond length is 3.13 Å. The Ba(2)-O(5) bond length is 2.96 Å. The Ba(2)-O(6) bond length is 2.99 Å. The Ba(2)-O(8) bond length is 2.87 Å. The Ba(2)-O(9) bond length is 2.95 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. The B(1)-O(1) bond length is 1.48 Å. The B(1)-O(2) bond length is 1.45 Å. The B(1)-O(3) bond length is 1.49 Å. The B(1)-O(4) bond length is 1.50 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(2)-O(3) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(5) bond length is 1.36 Å. In the third B site, B(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form corner-sharing BO4 tetrahedra. The B(3)-O(2) bond length is 1.47 Å. The B(3)-O(5) bond length is 1.50 Å. The B(3)-O(6) bond length is 1.48 Å. The B(3)-O(7) bond length is 1.47 Å. In the fourth B site, B(4) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form corner-sharing BO4 tetrahedra. The B(4)-O(11) bond length is 1.47 Å. The B(4)-O(7) bond length is 1.43 Å. The B(4)-O(8) bond length is 1.48 Å. The B(4)-O(9) bond length is 1.51 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. The B(5)-O(10) bond length is 1.37 Å. The B(5)-O(8) bond length is 1.36 Å. The B(5)-O(9) bond length is 1.37 Å. In the sixth B site, B(6) is bonded to one O(10), one O(11), one O(12), and one O(13) atom to form corner-sharing BO4 tetrahedra. The B(6)-O(10) bond length is 1.51 Å. The B(6)-O(11) bond length is 1.45 Å. The B(6)-O(12) bond length is 1.46 Å. The B(6)-O(13) bond length is 1.49 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.97 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) atom. The H(3)-O(13) bond length is 0.98 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. The H(4)-O(12) bond length is 0.97 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1), one B(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(2), one B(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(3), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(3), and one B(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one B(4), and one B(5) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ba(2), one B(5), and one B(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one B(4), and one B(6) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(4) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one B(6), and one H(3) atom.