Materials Data on K12Mo4S11Cl4O5 by Materials Project

Abstract

K12Mo4S11O5Cl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.49 Å. There are one shorter (2.81 Å) and one longer (3.42 Å) K–O bond lengths. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.29–3.79 Å. The K–O bond length is 2.90 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.32–3.79 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.22 Å) K–Cl bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.31–3.44 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.20 Å) K–Cl bond lengths. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.21–3.46 Å. The K–O bond length is 2.93 Å. There are one shorter (3.22 Å) and one longer (3.24 Å) K–Cl bond lengths. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. The K–O bond length is 2.90 Å. Both K–Cl bond lengths are 3.23 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.51 Å. There are one shorter (2.84 Å) and one longer (3.30 Å) K–O bond lengths. Both K–Cl bond lengths are 3.22 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.23–3.42 Å. The K–O bond length is 2.89 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) K–Cl bond lengths. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. In the tenth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.32–3.42 Å. The K–O bond length is 2.79 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) K–Cl bond lengths. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.12 Å) and one longer (3.27 Å) K–Cl bond lengths. In the twelfth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS2O2 tetrahedra. There are a spread of K–S bond distances ranging from 3.34–3.42 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the second Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the third Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the fourth Mo6+ site, Mo6+ is bonded to two S2- and two O2- atoms to form MoS2O2 tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. Both Mo–S bond lengths are 2.25 Å. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the fourth Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°.