Inorganic Materials Chemistry, University of Siegen, Adolf-Reichwein-Straße 2, 57076 Siegen, Germany.
Dalton Trans. 2018 Aug 21;47(33):11691-11695. doi: 10.1039/c8dt02619j.
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.
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）的综合研究，我们确定了 Li4P2S6 的结构。二维 31P 单量子/双量子相关谱对空间群对称性提供了重要的约束，使得可以通过 Rietveld 方法来解决晶体结构。Li4P2S6 属于三方晶系，空间群为 R3，a = 10.51452(6) Å，c = 6.59149(8) Å。该结构包含两种不同的 P2S64-离子，比例为 2:1。在第一种离子中，六元硫代亚磷酸单元的两个 P 原子在晶体学上是不同的，而在第二种离子中，它们在晶体学上是相同的。
