Materials Data on NaSO4 by Materials Project

Abstract

NaSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom.