Materials Data on K5H3S5O14 by Materials Project

Abstract

K5H3S5O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four equivalent SHO3 tetrahedra. There are two shorter (2.71 Å) and four longer (2.75 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.05 Å) K–O bond lengths. 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 2.81–3.32 Å. In the fourth 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 2.78–3.11 Å. In the fifth K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three SHO3 tetrahedra and an edgeedge with one SHO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.85 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.01 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S4+ atom. The H–S bond length is 1.37 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S4+ atom. The H–S bond length is 1.36 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S4+ atom. The H–S bond length is 1.36 Å. There are five inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the third S4+ site, S4+ is bonded to one H1+ and three O2- atoms to form SHO3 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded to one H1+ and three O2- atoms to form SHO3 tetrahedra that share an edgeedge with one KO7 pentagonal bipyramid. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the fifth S4+ site, S4+ is bonded to one H1+ and three O2- atoms to form SHO3 tetrahedra that share corners with two equivalent KO6 octahedra and a cornercorner with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. All S–O bond lengths are 1.47 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom.