Materials Data on Sr2ZnCu2(SO)2 by Materials Project

Abstract

Sr2Cu2ZnO2S2 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 3.20 Å. All Sr–O bond lengths are 2.60 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 2.43 Å. Zn2+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Zn–S bond lengths are 3.10 Å. All Zn–O bond lengths are 2.02 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Cu1+, and one Zn2+ atom. O2- is bonded to four equivalent Sr2+ and two equivalent Zn2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.