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Article Dans Une Revue CrystEngComm Année : 2021

Direct Bi 3+ -Bi 3+ contacts mediated by lonepairs in the HP-BiNiO(PO4) polymorph

Résumé

A high-pressure polymorph of BiNiPO5 was prepared at 5 GPa. In the HP phase, the parent 1D-[BiNiO]3+trans chains of edge-sharing O(Bi2Ni2) oxo-centered tetrahedra are conserved but reorganized into a more compact crystal-structure. It returns short Bi–Bi contacts (3.42 Å) with interacting lone pair (LP) electrons via a weakly bonding σ bond. The main density of states topology is preserved bringing a calculated bandgap about 3.45 eV for the HP-form against 3.52 eV for the ambient pressure (AP) form. The magnetic properties are mainly held by the 1D subunits, which order antiferromagnetically at TN = 16.3 K compared to 17.5 K in AP-BiNiPO5. Our work attests the oxo-centered polyhedra’s role and principles, where the polyhedra form the robust framework of the 3D-lattice which is able to survive structural transformation in extreme conditions
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Dates et versions

hal-03438976 , version 1 (22-11-2021)

Identifiants

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Marie Colmont, Anastasiya Zadoya, Céline Darie, Cyril Domingos, Bastien Leclercq, et al.. Direct Bi 3+ -Bi 3+ contacts mediated by lonepairs in the HP-BiNiO(PO4) polymorph. CrystEngComm, 2021, 23 (29), pp.5124-5130. ⟨10.1039/d1ce00802a⟩. ⟨hal-03438976⟩
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