Li4H3O3Cl crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(2), and one Cl(1) atom. In the second Li site, Li(2) is bonded in a distorted tetrahedral geometry to one O(1), two equivalent O(2), and one Cl(1) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(2), and one Cl(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), two equivalent Li(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), two equivalent Li(3), and one H(2) atom. Cl(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms.
Li4H3O3Cl crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(2), and one Cl(1) atom. The Li(1)-O(1) bond length is 1.99 Å. Both Li(1)-O(2) bond lengths are 1.97 Å. The Li(1)-Cl(1) bond length is 2.56 Å. In the second Li site, Li(2) is bonded in a distorted tetrahedral geometry to one O(1), two equivalent O(2), and one Cl(1) atom. The Li(2)-O(1) bond length is 2.01 Å. Both Li(2)-O(2) bond lengths are 1.97 Å. The Li(2)-Cl(1) bond length is 2.43 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(2), and one Cl(1) atom. The Li(3)-O(1) bond length is 1.98 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) Li(3)-O(2) bond length. The Li(3)-Cl(1) bond length is 2.52 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.97 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), two equivalent Li(3), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), two equivalent Li(3), and one H(2) atom. Cl(1) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms.