DOI: 10.17188/1282506
title: Materials Data on Nb17Ir3S40 by Materials Project

description: Nb7Ir3S20(NbS2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3S20 sheets oriented in the (1, 0, -1) direction and two NbS2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3S20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ 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 2.40–2.61 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ 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 2.36–2.67 Å. In the fourth Nb+4.12+ site, Nb+4.12+ 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 2.40–2.61 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.40–2.44 Å. In the second Ir+3.33+ site, Ir+3.33+ 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. There are four shorter (2.43 Å) and two longer (2.46 Å) Ir–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbS2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are one shorter (2.48 Å) and five longer (2.50 Å) Nb–S bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms.