LiH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one H(2), and one Br(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one Br(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one O(5), and one Br(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one H(1) and one Br(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one H(1), and one O(3) atom. Br(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom.
LiH2O5Br crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 2.02 Å. Both Li(1)-O(2) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Li(2)-O(3) bond lengths are 1.98 Å. Both Li(2)-O(5) bond lengths are 1.96 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) and one O(5) atom. The H(1)-O(4) bond length is 1.73 Å. The H(1)-O(5) bond length is 1.00 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 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one H(2), and one Br(1) atom. The O(1)-Br(1) bond length is 2.10 Å. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one Br(1) atom. The O(2)-Br(1) bond length is 1.66 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one O(5), and one Br(1) atom. The O(3)-O(5) bond length is 1.47 Å. The O(3)-Br(1) bond length is 2.26 Å. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one H(1) and one Br(1) atom. The O(4)-Br(1) bond length is 1.66 Å. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2), one H(1), and one O(3) atom. Br(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom.