Materials Data on Ti2SCl12 by Materials Project
Ti2Cl9SCl3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen SCl3 clusters and eighteen Ti2Cl9 clusters. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.00–2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In each Ti2Cl9 cluster, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.55 Å. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form distorted face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.62 Å. There are nine 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 an L-shaped geometry to two Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth 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:
- 1280850
- Report Number(s):
- mp-649080
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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