Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy

Reinhart Ahlrichs, Dieter Fenske*, Alexander Rothenberger, Claudia Schrodt, Stephan Wieber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The structure determination of the molecular Cu-Sb alloy [Cu 28Sb 12(PEt 3) 12{Sb(SiMe 3) 2} 2] was performed by DFT-assisted X-ray crystallography, a powerful combination of methods, widely applicable.

Original languageEnglish (US)
Pages (from-to)1127-1129
Number of pages3
JournalEuropean Journal of Inorganic Chemistry
Issue number6
DOIs
StatePublished - Mar 20 2006

Keywords

  • DFT calculations
  • Molecular alloys
  • Sb ligands

ASJC Scopus subject areas

  • Inorganic Chemistry

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