Materials Data on TiSCl6O by Materials Project
(TiSOCl5)2Cl2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two TiSOCl5 clusters. In each TiSOCl5 cluster, Ti4+ is bonded in a 4-coordinate geometry to one O2- and three Cl1- atoms. The Ti–O bond length is 2.54 Å. There are a spread of Ti–Cl bond distances ranging from 1.84–2.34 Å. S4+ is bonded in a 3-coordinate geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.88 Å. There are one shorter (2.12 Å) and one longer (2.29 Å) S–Cl bond lengths. O2- is bonded in a 2-coordinate geometry to one Ti4+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1267873
- Report Number(s):
- mp-554370
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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