Materials Data on Ga2Co(SO)2 by Materials Project

Abstract

CoGa2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form distorted CoS2O4 octahedra that share corners with four equivalent CoS2O4 octahedra and corners with eight equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Both Co–S bond lengths are 2.40 Å. All Co–O bond lengths are 1.89 Å. Ga3+ is bonded to four equivalent S2- atoms to form distorted GaS4 tetrahedra that share corners with four equivalent CoS2O4 octahedra, corners with four equivalent GaS4 tetrahedra, and edges with four equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ga–S bond lengths are 2.58 Å. S2- is bonded in a 9-coordinate geometry to one Co2+ and four equivalent Ga3+ atoms. O2- is bonded in a linear geometry to two equivalent Co2+ atoms.