Title

Synthesis, Structure, and Electrical Properties of the Single Crystal Ba8Cu16As30

Document Type

Article

Publication Date

2018

Digital Object Identifier (DOI)

https://doi.org/10.1021/acs.inorgchem.8b01314

Abstract

Single crystals of clathrate-I Ba8Cu16As30 have been synthesized and their structure and electronic properties determined using synchrotron-based X-ray diffraction and first-principles calculations. The structure is confirmed to be Pmn (No. 223), with lattice parameter a = 10.4563(3) Å, 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 with the Cu atoms, while occupying all framework sites in the network, exhibiting a preference for the 6c site. 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 clathrate-I material.

Was this content written or created while at USF?

Yes

Citation / Publisher Attribution

Inorganic Chemistry, v. 57, issue 15, p. 9327-9334

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