DOE OSTI2020
LiOHH2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiOHH2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms.