Zusammenfassung
The crystal and electronic structure of Tl2Ni3S2 is investigated by X-ray structure determination and OFT calculations. The question of charges and possible mixed valences of two different Tl positions in Tl2Ni3S2 is discussed with respect to crystal and electronic structure arguments. Crystal structure parameters were redetermined from single crystal data. A relation is given to typical Tl ...
Zusammenfassung
The crystal and electronic structure of Tl2Ni3S2 is investigated by X-ray structure determination and OFT calculations. The question of charges and possible mixed valences of two different Tl positions in Tl2Ni3S2 is discussed with respect to crystal and electronic structure arguments. Crystal structure parameters were redetermined from single crystal data. A relation is given to typical Tl states in reference compounds like mixed valent Tl2S2, high-pressure TlS, LiTl, and ThCr2Si2 type TlNi2S2. This allows for a comparison of different Tl sites with respect to atomic distances, coordinations, valence, charge, and bonding as well as charge redistribution within layered Ni-S substructures. Complementary methods of charge determination from theory are applied as orbital analysis from precise full potential calculations and charge density analysis by zero flux surface integration according to the AIM theory. (c) 2010 Elsevier Masson SAS. All rights reserved.
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