Ba5B3O9Cl crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Ba(2) atoms.
Ba5B3O9Cl crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms. The Ba(1)-O(1) bond length is 2.71 Å. Both Ba(1)-O(2) bond lengths are 2.99 Å. Both Ba(1)-O(4) bond lengths are 2.87 Å. Both Ba(1)-O(5) bond lengths are 2.76 Å. Both Ba(1)-Cl(1) bond lengths are 3.30 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms. The Ba(2)-O(2) bond length is 2.82 Å. The Ba(2)-O(3) bond length is 2.66 Å. There is one shorter (2.82 Å) and one longer (3.16 Å) Ba(2)-O(4) bond length. There is one shorter (2.61 Å) and one longer (2.77 Å) Ba(2)-O(5) bond length. There is one shorter (3.10 Å) and one longer (3.40 Å) Ba(2)-Cl(1) bond length. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ba(3)-O(1) bond lengths are 2.88 Å. Both Ba(3)-O(2) bond lengths are 2.91 Å. Both Ba(3)-O(3) bond lengths are 2.65 Å. Both Ba(3)-O(4) bond lengths are 3.02 Å. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ba(4)-O(1) bond lengths are 2.93 Å. Both Ba(4)-O(2) bond lengths are 2.81 Å. Both Ba(4)-O(3) bond lengths are 2.80 Å. Both Ba(4)-O(4) bond lengths are 3.03 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(4) atoms. The B(2)-O(1) bond length is 1.41 Å. Both B(2)-O(4) bond lengths are 1.39 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one B(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Ba(2) atoms.