Materials Data on BaCoSO by Materials Project

Abstract

BaCoSO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. There are two shorter (3.24 Å) and two longer (3.25 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.93 Å. Co2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing CoS2O2 tetrahedra. Both Co–S bond lengths are 2.37 Å. Both Co–O bond lengths are 1.97 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°.