Li6CuB4O10 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(4), and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form corner-sharing LiO4 tetrahedra. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(3), one Cu(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), two equivalent Li(2), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids.
Li6CuB4O10 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(4) bond length is 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(4), and two equivalent O(5) atoms. The Li(2)-O(2) bond length is 2.41 Å. There is one shorter (1.98 Å) and one longer (2.06 Å) Li(2)-O(4) bond length. There is one shorter (1.98 Å) and one longer (2.12 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form corner-sharing LiO4 tetrahedra. The Li(3)-O(1) bond length is 1.91 Å. The Li(3)-O(4) bond length is 1.99 Å. There is one shorter (2.05 Å) and one longer (2.11 Å) Li(3)-O(2) bond length. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.98 Å. Both Cu(1)-O(2) bond lengths are 1.99 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(3) bond length is 1.45 Å. The B(1)-O(4) bond length is 1.37 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(2)-O(2) bond length is 1.37 Å. The B(2)-O(3) bond length is 1.42 Å. The B(2)-O(5) bond length is 1.37 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(3), one Cu(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), two equivalent Li(2), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids.