Materials Data on K2CuNi2(SO)2 by Materials Project

Abstract

K2Ni2Cu(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All K–S bond lengths are 3.39 Å. All K–O bond lengths are 2.71 Å. Ni2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. All Ni–S bond lengths are 2.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. S2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ni2+ atoms. O2- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.