Materials Data on NaB(SO4)2 by Materials Project

Abstract

NaB(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.