X-ray Rietveld structure refinement and bond-valence analysis of Cs2TeI6
X-ray Rietveld structure refinement and bond-valence analysis of Cs2TeI6
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DOI：
10.30970/cma3.0127
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
V. Sidey;O. Zubaka;I. Stercho;E. Peresh
中科院分区：
文献类型：
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作者：
V. Sidey;O. Zubaka;I. Stercho;E. Peresh
通过对粉末x射线衍射数据的Rietveld分析，对三元碘化物Cs2TeI6的晶体结构进行了细化。当强度残余RB = 3.7%时，停止细化过程。Cs2TeI6结晶为立方K2PtCl6结构类型，空间群Fm-3m (No. 225)，晶格参数a = 11.6939(8) a, Z = 4, Dc = 4.797(1) g/cm。结构的键价分析证实了在Rietveld精化中得到的Cs2TeI6结构模型的可靠性。首次从14个确定的配位壳层[TeIn]中确定了Te /I离子对的键价参数（r0 = 2.782 A, b = 0.37 A）。这些参数显示出相当高的性能，可以推荐用于含有Te-I化学键的结构的常规键价分析。
The crystal structure of the ternary iodide Cs2TeI6 has been refined by Rietveld analysis of X-ray powder diffraction data. The refinement procedure was stopped when the intensity residual RB = 3.7 % had been reached. Cs2TeI6 crystallizes in the cubic K2PtCl6 structure type, space group Fm-3m (No. 225), with the lattice parameter a = 11.6939(8) A, Z = 4, Dc = 4.797(1) g/cm . The reliability of the structural model obtained for Cs2TeI6 in the Rietveld refinement was confirmed by a bond-valence analysis of the structure. For the first time, the bond-valence parameters (r0 = 2.782 A and b = 0.37 A) have been determined for the Te /I ion pair, from a set of 14 well-determined coordination shells [TeIn]. These parameters show a reasonably high performance and can be recommended for routine bond-valence analyses of structures containing Te–I chemical bonds.