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Synthesis, Structure, Chemical Bonding, and Properties of CaTIn2 (T = Pd, Pt, Au)

✍ Scribed by Rolf-Dieter Hoffmann; Rainer Pöttgen; Gregory A. Landrum; Richard Dronskowski; Bernd Künnen; Gunter Kotzyba

Publisher
John Wiley and Sons
Year
1999
Tongue
German
Weight
260 KB
Volume
625
Category
Article
ISSN
0372-7874

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✦ Synopsis

The new compounds CaPdIn 2 , CaPtIn 2 , and CaAuIn 2 were prepared from the elements by reaction in glassy carbon crucibles under flowing argon. They crystallize with the MgCuAl 2 structure type (space group Cmcm), a ternary ordered version of the Re 3 B type. The three crystal structures were refined from single-crystal four-circle diffractometer data: a = 444.35(7), b = 1038.0(1), c = 781.32(9), wR2 = 0.1352, 455 F 2 values for CaPdIn 2 , a = 439.65(7), b = 1043.8(1), c = 781.22(8) pm, wR2 = 0.0368, 462 F 2 values for CaPtIn 2 , and a = 456.35(5), b = 1074.8(1), c = 759.69(8) pm, wR2 = 0.0640, 763 F 2 values for CaAuIn 2 , with Z = 4 and 16 parameters for each refinement. Structural elements of these compounds are transition metal (T) centered trigonal prisms formed by the calcium and indium atoms. The transition metal and indium atoms form three-dimensionally infinite [TIn 2 ] polyanions in which the calcium atoms occupy pentagonal channels. First principles calculations of the electronic structures of these materials strongly suggest the idea of an In±In bonded three-dimensional network. Theoretical charge density as well as COHP analyses reveal that the calcium atom in CaAuIn 2 (isotypic with NaAuIn 2 ) has not completely lost its two valence electrons. Magnetic susceptibility measurements of compact polycrystalline samples of CaPdIn 2 , CaPtIn 2 , and CaAuIn 2 indicate weak Pauli paramagnetism. The compounds are metallic conductors with room temperature values for the specific resistivities of 35 ± 10, 20 ± 10, and 25 ± 10 l Xcm for CaPdIn 2 , CaPtIn 2 , and CaAuIn 2 , respectively.

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