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DOE OSTI2020

Materials Data on LiH6ClO7 by Materials Project

Li(H2O)3ClO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two ClO4 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the Li(H2O)3 ribbon, Li is bonded to six equivalent O atoms to form face-sharing LiO6 octahedra. All Li–O bond lengths are 2.15 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to two equivalent Li and two equivalent H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4H3ClO3 by Materials Project

Li4H3O3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.97 Å) and one longer (1.99 Å) Li–O bond length. The Li–Cl bond length is 2.56 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.97 Å) and one longer (2.01 Å) Li–O bond length. The Li–Cl bond length is 2.43 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. The Li–Cl bond length is 2.52 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. Cl1- is bonded in a distorted tetrahedral geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2ClO by Materials Project

LiClH2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing LiCl4O2 octahedra. Both Li–O bond lengths are 2.05 Å. All Li–Cl bond lengths are 2.69 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Li–O bond lengths are 2.03 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) Li–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗