Materials Data on K2Ba(SO)12 by Materials Project

Abstract

K2Ba(SO3)4(S)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one K2Ba(SO3)4 framework. In the K2Ba(SO3)4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. There are two inequivalent S+1.67+ sites. In the first S+1.67+ site, S+1.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+1.67+ site, S+1.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one S+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one S+1.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S+1.67+ atom.