LiH2O5Cl crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Cl(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Cl(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(2) and one Cl(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Cl(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cl(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Li(1), one Li(2), one H(1), and one H(2) atom. Cl(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ClO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°.
LiH2O5Cl crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Cl(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Li(1)-O(1) bond lengths are 2.22 Å. Both Li(1)-O(3) bond lengths are 2.17 Å. Both Li(1)-O(5) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Cl(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Li(2)-O(2) bond lengths are 2.26 Å. Both Li(2)-O(4) bond lengths are 2.10 Å. Both Li(2)-O(5) bond lengths are 2.13 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(5) atom. The H(2)-O(5) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cl(1) atom. The O(1)-Cl(1) bond length is 1.45 Å. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(2) and one Cl(1) atom. The O(2)-Cl(1) bond length is 1.46 Å. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Cl(1) atom. The O(3)-Cl(1) bond length is 1.47 Å. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Cl(1) atom. The O(4)-Cl(1) bond length is 1.46 Å. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Li(1), one Li(2), one H(1), and one H(2) atom. Cl(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ClO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°.