DOI: 10.17188/1728397
title: Materials Data on K6Sb2H18S8O9 by Materials Project

description: K6Sb2H18S8O9 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two K6Sb2H18S8O9 sheets oriented in the (0, 0, 1) direction. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two S2- and two O2- atoms. There are one shorter (3.31 Å) and one longer (3.52 Å) K–S bond lengths. There are one shorter (2.76 Å) and one longer (2.82 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two S2- and two O2- atoms. There are one shorter (3.31 Å) and one longer (3.52 Å) K–S bond lengths. There are one shorter (2.77 Å) and one longer (2.82 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to two S2- and one O2- atom. There are one shorter (3.57 Å) and one longer (3.62 Å) K–S bond lengths. The K–O bond length is 2.74 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to two S2- and one O2- atom. There are one shorter (3.55 Å) and one longer (3.60 Å) K–S bond lengths. The K–O bond length is 2.75 Å. In the fifth K1+ site, K1+ is bonded in a 2-coordinate geometry to three H1+, four S2-, and four O2- atoms. There are a spread of K–H bond distances ranging from 2.88–3.01 Å. There are a spread of K–S bond distances ranging from 3.28–3.66 Å. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.76 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.35–2.37 Å. In the second Sb5+ site, Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.34–2.39 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one K1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+ and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and one Sb5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and one Sb5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one Sb5+ atom. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one Sb5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.