Materials Data on Ru2C10S5Cl4O5 by Materials Project

Abstract

Ru2C10S5O5Cl4 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ru2C10S5O5Cl4 clusters. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to three S2- and three Cl1- atoms to form face-sharing RuS3Cl3 octahedra. There are one shorter (2.25 Å) and two longer (2.27 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.40–2.43 Å. In the second Ru4+ site, Ru4+ is bonded to two S2- and four Cl1- atoms to form face-sharing RuS2Cl4 octahedra. There are one shorter (2.18 Å) and one longer (2.19 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.34–2.48 Å. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.60 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.59 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth C+1.60+ site, C+1.60+ is bonded in a bent 150 degrees geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted bent 150 degrees geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.61 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. The C–C bond length is 1.28 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one C+1.60+ and one S2- atom. The C–S bond length is 1.60 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ru4+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru4+ atom.