Materials Data on K2Zn2Cu(SO)2 by Materials Project

Abstract

K2CuO2(ZnS)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two K2CuO2 sheets oriented in the (0, 0, 1) direction and two ZnS sheets oriented in the (0, 0, 1) direction. In each K2CuO2 sheet, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. O2- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of edge, corner, and face-sharing OK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In each ZnS sheet, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms.