Materials Data on TiS5(ClO3)2 by Materials Project

Dataset · Thu Sep 05 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1692962· OSTI ID:1692962

TiS4O5Cl2SO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two sulfur monoxide molecules and two TiS4O5Cl2 sheets oriented in the (0, 1, 0) direction. In each TiS4O5Cl2 sheet, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.17 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.51 Å. The S–Cl bond length is 2.80 Å. In the second S2+ site, S2+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.59 Å. The S–Cl bond length is 2.87 Å. In the third S2+ site, S2+ is bonded in a distorted water-like geometry to one O2- and one Cl1- atom. The S–O bond length is 1.51 Å. The S–Cl bond length is 2.06 Å. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.52 Å. The S–Cl bond length is 2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three S2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1692962
• Report Number(s): mp-1179027
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-O-S-Ti
TiS5(ClO3)2
crystal structure