Materials Data on Ba2CoCu2(SO)2 by Materials Project
Ba2CoCu2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.28 Å. All Ba–O bond lengths are 2.77 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.00 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ 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 0°.