Tantalum(IV) iodide, TaI4: A molecular solid consisting of dimers of dimers, Ta4I16

Zeitschrift fur Anorganische und Allgemeine Chemie

Volumn 634, Issue 5, 2008, Pages 825-828

  Meyer, Gerd ^a   Wiglusz, Rafal ^b   Pantenburg, Ingo ^a   Mudring, Anja Verena ^c  

^a UNIVERSITY OF COLOGNE   (Germany)

^b UNIVERSITY OF WROC AW   (Poland)

^c RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Crystal structures; Tantalum; Tantalum iodide

Indexed keywords

EID: 53849137326     PISSN: 00442313     EISSN: 15213749     Source Type: Journal    
DOI: 10.1002/zaac.200700529     Document Type: Article

References (54)

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37. Numerical absorption correction was performed after crystal shape optimisation using the programs XRED and XSHAPE [Stoe, XRED 1.01 and XSHAPE 1.01, Darmstadt, 1996]. Further details on the crystal structure investigation of TaI4 may be obtained from the Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (fax: (+49)7247-808-666; e-mail: crysdata@fizkarlsruhe.de), on quoting the depository numbers CSD-391406.
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41. 2, coefficient 2: Ta: 6s -8.73, 2.0, 0.56742, 1.10, 0.56334; 6p -3.30, 1.64, 1.00, 0, 0; 5d -7.57, 3.30, 0.56438, 1.50, 0.61594; I: 5s -22.4, 3.20, 0.63024, 1.95, 0.44674; 5p -11.17, 2.65, 0.59977, 1.45, 0.51361.
42. Calculations of the electronic structure for the extended solid were carried out using the tight-binding linear-muffin-tin orbital (LMTO) method in the local density (LDA) and atomic sphere (ASA) approximation within the framework of the density functional theory (DFT) method [a) H. L. Shriver, The LMTO Method, Springer-Verlag, Berlin, Germany, 1984;
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46. All major relativistic effects except spin-orbit coupling were taken into account using the scalar relativistic approximation. The calculations include corrections for the neglect of the interstitial regions and the partial waves of higher order. To reduce the overlap of atomic spheres (AS), empty interstitial spheres were added to the crystal potential and the basis set. Reciprocal space integrations are carried out using the tetrahedron method [a) O. K. Andersen, O. Jespen, Solid State Commun. 1971, 9, 1763;
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48. The basis set of short-ranged atom-centered TB-LMTOs contained the 5d wave functions for Ta. The 6s, 6p and 5f partial waves were included only in the tails of the LMTOs according to the Löwdin downfolding procedure [a) W. R. L. Lambrecht, O. K. Andersen, Phys. Rev. B 1986, B34, 2439;
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50. c) G. Krier, O. Jepsen, O. K. Andersen, Max-Planck-Institut fur Festkörperforschung, Stuttgart, Germany, unpublished]. For iodine 6s, 5p, 5d and 4f orbitals were considered as valence orbitals and 6s, 5d and 4f were downfolded. To examine in detail the effect of different atoms on the electronic density of states, the partial (l and m quantum number decomposed) electronic density of states has been calculated. These were calculated by projecting the wave functions onto spherical harmonics centered on each atom.
51. For bond analysis the crystal orbital Hamiltonian population (COHP) method is used together with its integration, the ICOHP [R. Dronskowski, P. E. Blöchl, J. Phys. Chem. 1993, 97, 8617]. COHP gives the energy contributions for all electronic states for selected bonds by partitioning the band structure energy in terms of the respective orbital pair contributions. Note, however, that the values are negative for bonding and positive for antibonding interactions.
52. Thus, the sign is inverted with respect to the crystal orbital overlap population (COOP) diagrams originally used in semi-empiric extended-Hückel calculations [S. Wijeyesekera, R. Hoffmann, Organometallics 1984, 3, 949].
53. L. F. Dahl, D. L. Wampler, J. Am. Chem. Soc. 1959, 81, 3150.
54. Z. Anorg. Allg. Chem. 2008, 634, 829-831