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- Title
New and refined bond valence parameters for Te<sup>4+</sup>–F<sup>−</sup>, Te<sup>4+</sup>–S<sup>2−</sup> and Te<sup>4+</sup>–Se<sup>2−</sup> ion pairs.
- Authors
Hamani, David; Torzuoli, Lyna; Bouzid, Assil; Thomas, Philippe; Masson, Olivier
- Abstract
New and refined bond valence parameters related to ion pairs constituted of the tellurium Te4+ cation and non-oxide Xn− anions (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 Te4+ cation valence. The results are R = 1.728 Å and b = 0.622 Å with cutoff = 5.3 Å for the Te4+–F− pair and R = 2.444 Å and b = 0.387 Å with cutoff = 4.5 Å for the Te4+–S2− pair. 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 Te4+–Se2− pair, we find R = 2.578 Å and b = 0.296 Å with cutoff = 3.7 Å.
- Subjects
VALENCE bonds; ION pairs; ROOT-mean-squares; TELLURIUM; CHALCOGENS; CRYSTAL structure
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2022, Vol 237, Issue 10-12, p435
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2022-0042