Materials Data on NaH2SO4 by Materials Project

Abstract

NaH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to six O atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 70–72°. There are a spread of Na–O bond distances ranging from 2.34–2.64 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 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. All S–O bond lengths are 1.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.