Materials Data on NbIrS4 by Materials Project

Abstract

NbIrS4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NbIrS4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent NbS6 octahedra and edges with four equivalent IrS6 octahedra. There are two shorter (2.46 Å) and four longer (2.49 Å) Nb–S bond lengths. Ir3+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. All Ir–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.