Materials Data on TiS4(NCl)5 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267865· OSTI ID:1267865

TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. 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 water-like geometry to two equivalent 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 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: 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: 1267865
• Report Number(s): mp-554353
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-N-S-Ti
TiS4(NCl)5
crystal structure