Materials Data on Sr2Cu2Ni(SO)2 by Materials Project

Abstract

Sr2NiCu2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.14 Å. All Sr–O bond lengths are 2.59 Å. Ni2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.94 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Ni2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.