Materials Data on LiH2ClO5 by Materials Project

Abstract

LiH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Li and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.