Materials Data on NaH3SO5 by Materials Project
NaOHH2SO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.