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Polarity-extended 8 - Neff rule for semiconducting main-group compounds with the TiNiSi-type of crystal structure.
Freccero, Riccardo; Grin, Yuri; Wagner, Frank R.
Afiliação
  • Freccero R; Max Planck Institute for Chemical Physics of Solids, Noethnitzer Str. 40, 01187 Dresden, Germany. frank.wagner@cpfs.mpg.de.
  • Grin Y; Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Genova, I-16146 Genova, Italy. riccardo.freccero@unige.it.
  • Wagner FR; Max Planck Institute for Chemical Physics of Solids, Noethnitzer Str. 40, 01187 Dresden, Germany. frank.wagner@cpfs.mpg.de.
Dalton Trans ; 52(24): 8222-8236, 2023 Jun 20.
Article em En | MEDLINE | ID: mdl-37199094
Application of chemical bonding analysis in position-space techniques based on combined topological analysis of the electron density and electron-localizability indicator distributions has recently led to the formulation of a polarity-extended 8 - Neff rule for consistent inclusion of quantum chemically obtained polar-covalent bonding data into the classical 8 - N scheme for main-group compounds. Previous application of this scheme to semiconducting main-group compounds of the cubic MgAgAs type of structure with 8 valence electrons per formula unit (8 ve per f.u.) has shown a covalent bonding tendency preferring one zinc blende type partial structure over the other one, which seems to corroborate the classical Lewis picture of maximally four covalent bonds per main-group element. In contrast to the MgAgAs type, the orthorhombic TiNiSi type of structure displays a much higher geometrical flexibility to incorporate different kinds of metal atoms. The analysis of polar-covalent bonding in semiconducting 8 ve per f.u. containing main-group compounds AA'E of this structure type reveals a transition to non-Lewis type bonding scenarios of species E with up to ten polar-covalently bonded metal atoms. This kind of situation is consistently included into the extended 8 - Neff type bonding scheme. A systematic increase of partially covalent bonding from chalcogenides E16 to the tetrelides E14 is found, summing up to as much as 2 covalent bonds E14-A and E14-A', and correspondingly remaining 4 lone pair type electrons on species E14. The familiar notion of this structure type consisting of a '[NiSi]'-type framework with 'Ti'-type atoms filling the voids cannot be supported for the compounds investigated.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Dalton Trans Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Reino Unido

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Dalton Trans Assunto da revista: QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Reino Unido