Materials Data on Na3SNO8 by Materials Project

Abstract

Na3NSO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Na3NSO8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the second O site, O is bonded in a 5-coordinate geometry to four Na and one S atom. In the third O site, O is bonded in a tetrahedral geometry to three Na and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one N atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Na and one N atom.