Materials Data on CsCr5Te8 by Materials Project

Abstract

CsCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.86 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.83 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.73 Å) and four longer (2.75 Å) Cr–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Cs1+ and four Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms.