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 Sb3+ ion is surrounded by Te2− and I−, which is distinguishable by an incomplete polyhedron resulting in 5s2 (Sb) lone pair electrons in the valence band. Manipulation of this material with pressure to induce novel structures and properties is highly anticipated.