LiBrH2O crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent Br(1) atoms to form distorted edge-sharing LiBr4O2 octahedra. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded to one Li(1), one Li(2), and two equivalent H(1) atoms to form distorted corner-sharing OLi2H2 tetrahedra. Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Li(2) atoms.
LiBrH2O crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent Br(1) atoms to form distorted edge-sharing LiBr4O2 octahedra. Both Li(1)-O(1) bond lengths are 2.09 Å. All Li(1)-Br(1) bond lengths are 2.86 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent O(1) and four equivalent Br(1) atoms. Both Li(2)-O(1) bond lengths are 2.07 Å. There are two shorter (2.68 Å) and two longer (3.11 Å) Li(2)-Br(1) bond lengths. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. O(1) is bonded to one Li(1), one Li(2), and two equivalent H(1) atoms to form distorted corner-sharing OLi2H2 tetrahedra. Br(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Li(2) atoms.