Materials Data on Co2MoS4 by Materials Project

Abstract

MoCo2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mo4+ is bonded to four equivalent S2- atoms to form MoS4 tetrahedra that share corners with eight CoS4 tetrahedra. All Mo–S bond lengths are 2.27 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent MoS4 tetrahedra and corners with four equivalent CoS4 tetrahedra. All Co–S bond lengths are 2.16 Å. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent MoS4 tetrahedra and corners with four equivalent CoS4 tetrahedra. All Co–S bond lengths are 2.15 Å. S2- is bonded in a trigonal non-coplanar geometry to one Mo4+ and two Co2+ atoms.