Ba2LuB2O6Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Lu(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(3) atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Lu(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Lu(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Lu(1), and one B(1) atom. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles are 4°.
Ba2LuB2O6Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent Cl(1) atoms. Both Ba(1)-O(1) bond lengths are 2.63 Å. There is one shorter (2.82 Å) and two longer (2.95 Å) Ba(1)-O(2) bond lengths. There are a spread of Ba(1)-Cl(1) bond distances ranging from 3.17-3.43 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. The Ba(2)-O(2) bond length is 2.86 Å. Both Ba(2)-O(1) bond lengths are 2.81 Å. Both Ba(2)-O(3) bond lengths are 2.75 Å. Both Ba(2)-O(4) bond lengths are 3.00 Å. Both Ba(2)-Cl(1) bond lengths are 3.55 Å. Lu(1) is bonded to one O(4), two equivalent O(1), and four equivalent O(3) atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. The Lu(1)-O(4) bond length is 2.25 Å. Both Lu(1)-O(1) bond lengths are 2.21 Å. There are two shorter (2.25 Å) and two longer (2.37 Å) Lu(1)-O(3) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. The B(1)-O(4) bond length is 1.37 Å. Both B(1)-O(3) bond lengths are 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The B(2)-O(2) bond length is 1.39 Å. Both B(2)-O(1) bond lengths are 1.42 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Lu(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one B(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Lu(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one Lu(1), and one B(1) atom. Cl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form a mixture of distorted corner and edge-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles are 4°.