Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2 - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Solid State Chemistry Année : 2015

Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2

Résumé

A new quaternary uranium (V) selenide, Ba 8 PdU 2 Se 12 (Se 2) 2 , has been synthesized by reaction of elements at 1173 K. A single-crystal X-ray diffraction study shows that the compound crystallizes in a new structure type with two formula units in space group D 1 2 2 h −Pnnm of the orthorhombic crystal system with cell constants of a = 9.490(1), b = 12.240(2), and c = 13.780(3) Å. Its crystal structure consists of [PdU 2 Se 12 12− ] units where U atoms are coordinated to six Se atoms in octahedral geometry and Pd atoms are coordinated to four Se atoms in square-planar geometry. These [PdU 2 Se 12 12− ] units are separated by Ba to result in a salt-like crystal structure. This compound also contains Se 2 2− dimers that are part of Ba coordination polyhedra. The formula charge balances as (Ba 2+) 8 (Pd 2+)(U 5+) 2 (Se 2−) 12 (Se 2 2−) 2. Theoretical calculations predict antiferromagnetic semiconducting behavior for this compound with a band gap of 1.6 eV. Temperature-dependent four-probe resistivity measurements on single crystal confirm semiconducting nature with an activation energy of 0.18(1) eV.
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hal-02045285 , version 1 (29-04-2019)

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Jai Prakash, Adel Mesbah, Sébastien Lebègue, Christos Malliakas, James Ibers. Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2. Journal of Solid State Chemistry, 2015, 230, pp.70-74. ⟨10.1016/j.jssc.2015.06.033⟩. ⟨hal-02045285⟩
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