Materials Data on Nb3IrS8 by Materials Project

Abstract

Nb3IrS8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb3IrS8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. Ir4+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ir–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.