Materials Data on LiH4SNO4 by Materials Project

Abstract

LiNH4SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one LiSO4 framework. In the LiSO4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom.