Structural stability of ternary C22-Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22-Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Solid State Chemistry Année : 2013

Structural stability of ternary C22-Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22-Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds

Résumé

The crystal and electronic structures, and the thermodynamic properties of Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) ternary compounds in the Fe2P-type structure have been investigated by means of first principle calculations. The calculated structural parameters are in good agreement with the experimental data. The total electronic densities of states as well as the Bader charges of the atoms have been computed. Both electronic and size effects allow to explain the stability of the ternary Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds.

Dates et versions

hal-00926750 , version 1 (10-01-2014)

Identifiants

Citer

Colinet Catherine, Jean-Claude Crivello, Jean-Claude Tedenac. Structural stability of ternary C22-Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22-Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds. Journal of Solid State Chemistry, 2013, 205, pp.217-224. ⟨10.1016/j.jssc.2013.07.017⟩. ⟨hal-00926750⟩
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