On the structure of SbTeI

Abstract

Antimony telluroiodide (SbTeI) is predicted to be a promising material in many technological applications based on theoretical simulations, however the bulk structure solution remains elusive. We consolidate SbTeI belonging to the base-centered monoclinic lattice with a space group C 2/m by combining single crystal X-ray diffraction and X-ray photoemission spectroscopy techniques. The atomic arrangement of the reported crystal structure is remarkable with one-dimensional double-chains forming two-dimensional blocks. In this structure, the Sb${}^{3+}$ ion is surrounded by Te${}^{2-}$ and I${}^{-}$, which is distinguishable by an incomplete polyhedron resulting in the 5s${}^2$ (Sb) lone pair electrons in the valence band. Manipulation of this material with pressure to induce novel structures and properties is highly anticipated.

19 pages, 4 figures, and 4 tables