Materials Data on K2SeS3O7 by Materials Project

Abstract

K2S2O7SeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules, four selenium molecules, and one K2S2O7 framework. In the K2S2O7 framework, there are two inequivalent K1+ sites. In the first 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 2.80–3.23 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom.