Materials Data on Na4Cu3S8N5O12 by Materials Project

Abstract

(SO3Na)8(CuN4)2(CuS2)4N2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two CuS2 ribbons oriented in the (0, 0, 1) direction; and one SO3Na framework. In each CuS2 ribbon, Cu1+ is bonded to four equivalent S1- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the SO3Na framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. S1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.