Premium
Synthesis of (TeI 3 ) 2 [W 6 I 14 ] via Iodination of WTe 2
Author(s) -
Schmidt Patrick,
Siai Amira,
Schneiderhan Philipp,
Ströbele Markus,
Meyer H.Jürgen
Publication year - 2020
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201901337
Subject(s) - chemistry , density functional theory , cluster (spacecraft) , crystal structure , crystallography , tellurium , octahedron , iodide , tungsten , single crystal , band gap , hybrid functional , diffraction , computational chemistry , inorganic chemistry , organic chemistry , condensed matter physics , physics , computer science , optics , programming language
The new compound (TeI 3 ) 2 [W 6 I 14 ] appeared as an unforeseen product from a reaction of WTe 2 with iodine at 250 °C, representing an exceptionally low temperature for the formation of an octahedral tungsten iodide cluster. The crystal structure, as refined by single‐crystal X‐ray diffraction, reveals (TeI 3 ) + ions and the well‐known [W 6 I 14 ] 2– cluster. A chemical analysis confirms the identity of the product. The electronic structure of (TeI 3 ) 2 [W 6 I 14 ] is analyzed in view of the relative position of tellurium states by density functional theory (DFT) calculations. This cluster compound exhibits an indirect band gap as confirmed by the band structure calculation based on the HSE06 hybrid functional theory.