Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Ba8Cu16As30: A cationic-framework clathrate-I arsenide



Kaya Wei, Artem R. Khabibullin, Dean Hobbis, Winnie Wong-Ng, Tieyan Chang, SuYin G. Wang, Igor Levin, Yu-Sheng Chen, Lilia M. Woods, George S. Nolas


Single crystals of clathrate-I Ba8Cu16As30 have been synthesized, and their structure and electronic properties deter-mined using synchrotron-based X-ray diffraction and first principles calculations. The structure is confirmed to be cubic and defined by a tetrahedrally bonded network of As and Cu that forms two distinct coordination polyhedra, with Ba residing inside these polyhedra. All crystallographic positions are fully occupied with no vacancies or superstructure, and Cu atoms exhibit preference for the 6c site in the network. Agreement between the experimental and theoretically predicted structures was achieved after accounting for spin-orbit coupling. Our calculated Fermi surface, electron localization and charge transfer, as well as a comparison with the results for elemental As46, provide insight into the fundamental properties of this cationic- framework clathrate-I material.
Journal of American Chemical Society


clathrate, charge transfer, electronic structure


Wei, K. , Khabibullin, A. , Hobbis, D. , Wong-Ng, W. , Chang, T. , Wang, S. , Levin, I. , Chen, Y. , Woods, L. and Nolas, G. (2018), Ba8Cu16As30: A cationic-framework clathrate-I arsenide, Journal of American Chemical Society, [online],, (Accessed May 29, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created August 9, 2018, Updated October 12, 2021