Materials Data on TiH30C10S5(ClO3)2 by Materials Project

Abstract

TiS5O6(CH3)10Cl2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, twenty methane molecules, and two TiS5O6 clusters. In each TiS5O6 cluster, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.29 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom.