Materials Data on NaMgSO7 by Materials Project

Abstract

NaMgSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.73 Å. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mg–O bond distances ranging from 1.98–2.51 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, 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 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Mg atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one O atom. The O–O bond length is 1.25 Å.