Materials Data on Sr2Cd2Cu(SO)2 by Materials Project

Abstract

Sr2CuCd2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent S and four equivalent O atoms. All Sr–S bond lengths are 3.19 Å. All Sr–O bond lengths are 2.61 Å. Cu is bonded in a square co-planar geometry to two equivalent S and four equivalent O atoms. Both Cu–S bond lengths are 3.03 Å. All Cu–O bond lengths are 2.03 Å. Cd is bonded in a 8-coordinate geometry to four equivalent Cd and four equivalent S atoms. All Cd–Cd bond lengths are 2.87 Å. All Cd–S bond lengths are 3.00 Å. S is bonded in a 9-coordinate geometry to four equivalent Sr, one Cu, and four equivalent Cd atoms. O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.