Materials Data on LiH4SNO4 by Materials Project

Abstract

LiNH4SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom.