Materials Data on K3H3S2(O4F)2 by Materials Project
K3H3S2(O4F)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.66–2.82 Å. The K–F bond length is 2.77 Å. In the second 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 2.65–3.45 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.94–3.15 Å. Both K–F bond lengths are 3.27 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.29 Å. Both K–F bond lengths are 3.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.49 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. The H–S bond length is 1.91 Å. The H–O bond length is 1.04 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. There is two shorter (1.49 Å) and one longer (1.66 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one F1- atom. The O–F bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded to three K1+ and one O2- atom to form distorted corner-sharing OK3O tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one O2- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two H1+ atoms.