Li4B7O12Cl crystallizes in the trigonal R3c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to three equivalent O(2) and one Cl(1) atom. There are three inequivalent B sites. In the first B site, B(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. Cl(1) is bonded in a single-bond geometry to one Li(2) atom.
Li4B7O12Cl crystallizes in the trigonal R3c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.18 Å. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.06 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to three equivalent O(2) and one Cl(1) atom. All Li(2)-O(2) bond lengths are 2.02 Å. The Li(2)-Cl(1) bond length is 2.35 Å. There are three inequivalent B sites. In the first B site, B(3) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The B(3)-O(1) bond length is 1.47 Å. The B(3)-O(2) bond length is 1.51 Å. The B(3)-O(3) bond length is 1.48 Å. The B(3)-O(4) bond length is 1.47 Å. In the second B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All B(1)-O(1) bond lengths are 1.38 Å. In the third B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.37 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. Cl(1) is bonded in a single-bond geometry to one Li(2) atom.