Materials Data on CrSbSe3 by Materials Project

Abstract

SbCrSe3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with five equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Cr–Se bond distances ranging from 2.51–2.62 Å. Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with five equivalent CrSe6 octahedra, edges with three equivalent CrSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Sb–Se bond distances ranging from 2.69–3.28 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Sb3+ atom.