LiCu2B2H8(O4Cl)2 crystallizes in the tetragonal P-4 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share corners with two equivalent Cu(1)Cl2O4 octahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second B site, B(2) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one B(2), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one B(1), and one H(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms.
LiCu2B2H8(O4Cl)2 crystallizes in the tetragonal P-4 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 2.17 Å. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share corners with two equivalent Cu(1)Cl2O4 octahedra, corners with two equivalent B(1)O4 tetrahedra, and corners with two equivalent B(2)O4 tetrahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(1) bond lengths are 2.16 Å. Both Cu(1)-O(2) bond lengths are 2.08 Å. There is one shorter (2.62 Å) and one longer (2.78 Å) Cu(1)-Cl(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded to four equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 45°. All B(1)-O(2) bond lengths are 1.48 Å. In the second B site, B(2) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent Cu(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 52°. All B(2)-O(1) bond lengths are 1.49 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Cu(1), one B(2), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one B(1), and one H(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms.