Materials Data on Sb2Se3 by Materials Project

Abstract

Sb2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–Se bond distances ranging from 2.62–3.04 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with two equivalent SbSe5 square pyramids, edges with four equivalent SbSe6 octahedra, and edges with three equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.71–3.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Sb3+ atoms.