Materials Data on LiH4SNO5 by Materials Project

Abstract

LiNH4SO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH4SO5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom.