Refinement of the crystal structure of Li4P2S6 using NMR crystallography

被引：28
作者：
Neuberger, Sven [1 ]
Culver, Sean P. [2 ]
Eckert, Hellmut [3 ,4 ]
Zeier, Wolfgang G. [2 ]
Guenne, Joern Schmedt Auf Der [1 ]
机构：
[1] Univ Siegen, Inorgan Mat Chem, Adolf Reichwein Str 2, D-57076 Siegen, Germany
[2] Justus Liebig Univ Giessen, Inst Phys Chem, Heinrich Buff Ring 17, D-35392 Giessen, Germany
[3] Univ Sao Paulo, Inst Phys Sao Carlos, Av Trabalhador Saocarlense 400, BR-13566590 Sao Carlos, SP, Brazil
[4] WWU Munster, Inst Phys Chem, Corrensstr 30, D-48149 Munster, Germany
来源：
DALTON TRANSACTIONS | 2018年 / 47卷 / 33期
关键词：
LITHIUM SUPERIONIC CONDUCTOR; NUCLEAR-MAGNETIC-RESONANCE; IONIC CONDUCTOR; THIO-LISICON; DYNAMICS; SOLIDS;
D O I：
10.1039/c8dt02619j
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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 P-31 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) angstrom; c = 6.59149(8) angstrom. 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.
引用
收藏
页码：11691 / 11695
页数：5
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