Materials Data on K3S3NO11 by Materials Project

Abstract

(K3S3O11)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one K3S3O11 framework. In the K3S3O11 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.05 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.44 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.11 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ atoms.