Refinement of the crystal structure of Li4P2S6 using NMR crystallography†,Dalton Transactions

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Refinement of the crystal structure of Li4P2S6 using NMR crystallography†
Dalton Transactions ( IF 3.5 ) Pub Date : 2018-08-08 00:00:00 , DOI: 10.1039/c8dt02619j
Sven Neuberger _{1,

2,

3,

4} , Sean P. Culver _{4,

5,

6,

7} , Hellmut Eckert _{5,

8,

9,

10,

11} , Wolfgang G. Zeier _{4,

5,

6,

7} , Jörn Schmedt auf der Günne _{1,

2,

3,

4}

Affiliation

The structure of Li₄P₂S₆ was solved, based on a combination of X-ray powder diffraction data, quantum chemical calculations and solid state nuclear magnetic resonance (NMR). Two-dimensional ³¹P single quantum/double quantum correlation spectra yielded important constraints regarding the space group symmetry allowing the crystal structure to be solved by the Rietveld method. Li₄P₂S₆ crystallizes in a trigonal space group with a = 10.51452(6) Å; c = 6.59149(8) Å. The structure contains two distinct P₂S₆⁴⁻ ions in a 2 : 1 ratio: in the first one the two P atoms of the hexahypothiophosphate unit are crystallographically distinct, whereas in the second one they are crystallographically identical.

中文翻译：

使用NMR晶体学细化Li ₄ P ₂ S ₆的晶体结构†

基于X射线粉末衍射数据，量子化学计算和固态核磁共振（NMR）的组合，解决了Li ₄ P ₂ S ₆的结构。二维³¹ P单量子/双量子相关光谱对空间基团对称性产生了重要的限制，使晶体结构可以通过Rietveld方法求解。Li ₄ P ₂ S ₆结晶为a = 10.51452（6）Å的三角形空间群；c = 6.59149（8）Å。该结构包含两个不同的P ₂ S ₆⁴⁻ 离子比例为2：1：在第一个中，六氢硫代磷酸酯单元的两个P原子在晶体学上是不同的，而在第二个中，它们在晶体学上是相同的。

更新日期：2018-08-08

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