Experimental multipole-refined and theoretical charge density study of LiGaSi2O6 clinopyroxene at ambient conditions (Articolo in rivista)

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Label
  • Experimental multipole-refined and theoretical charge density study of LiGaSi2O6 clinopyroxene at ambient conditions (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/s00269-007-0167-5 (literal)
Alternative label
  • Bianchi R.; Forni A.; Cámara F.; Oberti R.; Ohashi H. (2007)
    Experimental multipole-refined and theoretical charge density study of LiGaSi2O6 clinopyroxene at ambient conditions
    in Physics and chemistry of minerals
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bianchi R.; Forni A.; Cámara F.; Oberti R.; Ohashi H. (literal)
Pagina inizio
  • 519 (literal)
Pagina fine
  • 527 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://link.springer.com/article/10.1007%2Fs00269-007-0167-5 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 34 (literal)
Rivista
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR-Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milan, Italy; CNR-Istituto di Geoscienze e Georisorse (Sezione di Pavia),via Ferrata 1, 27100 Pavia, Italy; HASHI Institute for Silicate Science Nishinakanobu, 1-9-25 Shinagawa, Tokyo 142-0054, Japan (literal)
Titolo
  • Experimental multipole-refined and theoretical charge density study of LiGaSi2O6 clinopyroxene at ambient conditions (literal)
Abstract
  • Abstract The synthetic LiGaSi2O6 clinopyroxene is monoclinic C2/c at room-T. Its experimental electron density, q(r), has been derived starting from accurate room-T single-crystal diffraction data. Topological analysis confirms an intermediate ionic-covalent character for Si-O bonding, as found by previous electron-density studies on other silicates such as diopside, coesite and stishovite. The non-bridging Si-O bonds have more covalent character than the bridging ones. The Ga-O bonds have different bonding characters, the Ga-O2 bond being more covalent than the two Ga-O1 bonds. Li-O bonds are classified as pure closed-shell ionic interactions. Similar to spodumene (LiAlSi2O6), Li has sixfold coordination, but the bond critical points associated to the two longest bonds are characterized by very low electron density values. Similar to what previously found in spodumene and diopside, O???O interactions were detected from the topological analysis of q(r), and indicate a cooperative interaction among the lone pairs of neighbouring oxygen atoms. In particular, this kind of interaction has been obtained for the O1???O1 edge shared between two Ga octahedra. Integration over the atomic basins gives net charges of -1.39(10), 2.82(10), 1.91(10) and 0.82(8) e for O (averaged), Si, Ga and Li atoms, respectively. Periodic Hartree-Fock and DFT calculations confirm the results obtained by multipole refinement of the experimental data. Moreover, the theoretical topological properties of the electron density distribution on the Si2O6 group are very similar to those calculated for spodumene. (literal)
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