新的和改进的Te4+ -F−，Te4+ -S2−和Te4+ -Se2−离子对的键价参数

IF 0.9 4区材料科学 Q3 CRYSTALLOGRAPHY

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-09-19 DOI:10.1515/zkri-2022-0042

David Hamani, Lyna Torzuoli, A. Bouzid, P. Thomas, O. Masson

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引用次数: 0

摘要

摘要提出了与碲Te4+阳离子和非氧化物Xn−阴离子（X=F，S或Se）组成的离子对有关的新的精细键价参数。在选择了特定的晶体结构之后，通过最小化Te4+阳离子价的均方根偏差来优化具有截止距离的键价参数R和b。结果是，Te4+–F−对的R=1.728Å和b=0.622Å，截止值=5.3Å；Te4+–S2−对的R=2.444Å和b=0.387Å，截断值=4.5Å。与用文献中可用的参数获得的化合价相比，这些参数导致计算的化合度在形式化合价周围的分散度更低。至于与Te4+–Se2−对相关的新集合，我们发现R=2.578Å，b=0.296Å，截止值=3.7Å。

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

Abstract New and refined bond valence parameters related to ion pairs constituted of the tellurium Te4+ cation and non-oxide X n− 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.

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来源期刊

Zeitschrift Fur Kristallographie-Crystalline Materials CRYSTALLOGRAPHY-

CiteScore

2.00

自引率

16.70%

发文量

期刊介绍： Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.