New and refined bond valence parameters for Te4+-F-, Te4+-S2- and Te4+-Se2- ion pairs

David Hamani (1) , Lyna Torzuoli (1) , Assil Bouzid (1) , Philippe Thomas (1) , Olivier Masson (1)

1 IRCER-AXE3 - IRCER - Axe 3 : organisation structurale multiéchelle des matériaux

New and refined bond valence parameters related to ion pairs constituted of the tellurium Te 4+ cation and nonoxide X nanions (X = F, S or Se) are proposed. After a selection of specific crystalline structures, the optimization of the bond valence parameters R and b with a cutoff distance is carried out by minimizing the root mean square deviation of the Te 4+ cation valence. The results are R = 1.728 Å and b = 0.622 Å with cutoff = 5.3 Å for the Te 4+-Fpair and R = 2.444 Å and b = 0.387 Å with cutoff = 4.5 Å for the Te 4+-S 2pair. These parameters lead to a lower dispersion of the calculated valences around the formal valence compared to that obtained with the parameters available in the literature. As for the new set related to the Te 4+-Se 2pair, we find R = 2.578 Å and b = 0.296 Å with cutoff = 3.7 Å.

Mots clés: bond valence parameters; tellurium Te(IV); non-oxide anions

Domaines: Chimie théorique et/ou physique

David Hamani, Lyna Torzuoli, Assil Bouzid, Philippe Thomas, Olivier Masson. New and refined bond valence parameters for Te4+-F-, Te4+-S2- and Te4+-Se2- ion pairs. Zeitschrift für Kristallographie - Crystalline Materials, 2022, ⟨10.1515/zkri-2022-0042⟩. ⟨hal-03833081⟩