Materials Data on Nb9IrS20 by Materials Project

Abstract

Nb9IrS20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrS20 sheet oriented in the (0, 1, -1) direction. there are five 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 NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.65 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.61 Å. In the fifth Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.63 Å. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.42–2.44 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.