Materials Data on Na2CuAg2(SO)2 by Materials Project

Na2Ag2Cu(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. All Na–O bond lengths are 2.45 Å. Ag2+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing AgS4 tetrahedra. All Ag–S bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.14 Å. All Cu–O bond lengths are 1.96 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Na1+, four equivalent Ag2+, and one Cu2+ atom. O2- is bonded to four equivalent Na1+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.