Title
Mixed tellurides <tex>$Ni_{3-x}GaTe_{2}$</tex> <tex>$(0\leq x\leq0.65)$</tex>: crystal and electronic structures, properties, and nickel deficiency effects on vacancy ordering Mixed tellurides <tex>$Ni_{3-x}GaTe_{2}$</tex> <tex>$(0\leq x\leq0.65)$</tex>: crystal and electronic structures, properties, and nickel deficiency effects on vacancy ordering
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Weinheim ,
Subject
Physics
Chemistry
Source (journal)
European journal of inorganic chemistry. - Weinheim
Volume/pages
(2010) :9 , p. 1395-1404
ISSN
1434-1948
ISI
000276370300009
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Ni3-xGaTe2 series of compounds (0 x 0.65) was synthesized by a high-temperature ceramic technique at 750 °C. Crystal structures of three compounds in the series were determined by X-ray powder diffraction: Ni2.98(1)GaTe2 (RI = 0.042, Rp = 0.023, Rwp = 0.035), Ni2.79(1)GaTe2 (RI = 0.053, Rp = 0.028, Rwp = 0.039), Ni2.58(1)GaTe2 (RI = 0.081, Rp = 0.037, Rwp = 0.056); the structures were verified by electron diffraction and, for the former compound, high-resolution electron microscopy. The compounds crystallize in a hexagonal lattice with P63/mmc, and the structures can be regarded as a hexagonal close-packed array with a -Ga-Te-Te- stacking sequence. The octahedral and trigonal bipyramidal voids in the hcp structure are selectively filled with Ni atoms to form one entirely occupied and two partially occupied sites, thus allowing variations in the nickel content in the series of compounds Ni3-xGaTe2 (0 x 0.65). A superstructure with asup = 2asub (P63/mmc) has been identified for Ni3-xGaTe2 (0.5 x 0.65) by electron diffraction. Real-space, high-resolution images confirm an ordering of Ni atoms and vacancies inthe ab plane. Quantum-chemical calculations performed forNi3-xGaTe2 (x = 0, 0.25, 0.75, 1) suggest anisotropic metallic conductivity and Pauli paramagnetic behavior that are experimentally confirmed for Ni3GaTe2.
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