Materials Data on CrS2 by Materials Project

Abstract

CrS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Cr–S bond lengths. In the third Cr4+ site, Cr4+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.