Li3Ge3Se6: the first ternary lithium germanium selenide with interesting ∞[Ge6Se12]n chains constructed by ethane-like [Ge2Se6]6- clusters

Guangmao Li; Ni Zhen; Yu Chu; Zhongxiang Zhou

doi:10.1039/c7dt03781c

Li₃Ge₃Se₆: the first ternary lithium germanium selenide with interesting _∞[Ge₆Se₁₂]_n chains constructed by ethane-like [Ge₂Se₆]^6- clusters

Dalton Trans. 2017 Dec 21;46(47):16399-16403. doi: 10.1039/c7dt03781c. Epub 2017 Nov 14.

Authors

Guangmao Li¹, Ni Zhen², Yu Chu², Zhongxiang Zhou¹

Affiliations

¹ Department of Physics, Harbin Institute of Technology, Harbin 150001, China. zhouzx@hit.edu.cn.
² University of Chinese Academy of Sciences, Beijing 100049, China.

PMID: 29134215
DOI: 10.1039/c7dt03781c

Abstract

Li₃Ge₃Se₆, the first compound of the ternary Li/Ge/Se system, has been synthesized. Note that interesting 1D _∞[Ge₆Se₁₂]_n chains constructed by ethane-like [Ge₂Se₆]^6- clusters were discovered in its structure. Investigations on the structures of all the [Ge₂Se₆]^6- cluster-containing compounds have shown that only in Li₃Ge₃Se₆ are there 1D chains composed of [Ge₂Se₆]^6- clusters, which result from the space limitation within the tunnels surrounded by LiSe₆ octahedra. Raman spectrum was obtained to demonstrate the existence of Ge-Ge bonds. UV-visible-NIR diffuse reflection spectrum showed an optical bandgap of 2.08 eV. Theoretical calculations based on first principles have also been performed for its band structure and density of states to analyze its structure-property relationship.