Materials Data on Cr5Se8 by Materials Project

Abstract

Cr5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are four shorter (2.56 Å) and two longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Se bond distances ranging from 2.45–2.59 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.46–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SeCr4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms.