Materials Data on Ce3BeCrS7 by Materials Project

Abstract

BeCe3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Be–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.31 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Ce3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent Ce3+ atoms.