Materials Data on Nb3IrS8 by Materials Project
Nb3IrS8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrS8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 1.97–2.65 Å. In the second Nb4+ site, Nb4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Nb–S bond distances ranging from 2.03–2.60 Å. In the third Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Nb–S bond distances ranging from 1.94–3.10 Å. Ir4+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ir–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nb4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Nb4+ and one Ir4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms.