Materials Data on Na5S3ClO12 by Materials Project

Abstract

Na5S3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Both Na–Cl bond lengths are 3.06 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with two equivalent ClNa6 octahedra and edges with two equivalent ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six equivalent Na atoms to form ClNa6 octahedra that share corners with six equivalent ONa3S tetrahedra and faces with two equivalent ClNa6 octahedra.