Materials Data on Li2Zn(HCl2)2 by Materials Project

Li2ZnCl4H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight dihydrogen molecules and one Li2ZnCl4 framework. In the Li2ZnCl4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.32–2.63 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.38–2.78 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.33 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Li1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Zn2+ atom.