Materials Data on LiH2SO4 by Materials Project

Abstract

LiH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiH2SO4 ribbons oriented in the (1, 0, 0) direction. Li is bonded to five O atoms to form corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.21 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 0.99 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 two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Li and two H atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one S atom.