Materials Data on BiSbSe3 by Materials Project

Abstract

BiSbSe3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BiSbSe3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent SbSe5 square pyramids, edges with four equivalent BiSe6 octahedra, and edges with three equivalent SbSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.82–3.22 Å. Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Bi3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeBi2Sb3 square pyramids.