Materials Data on NaH8SNO6 by Materials Project

Abstract

NaH4SO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two NaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each NaH4SO6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are four 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 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.