Materials Data on Nb15IrS32 by Materials Project

Abstract

Nb7IrS16(NbS2)8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb7IrS16 sheet oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In the Nb7IrS16 sheet, there are three inequivalent Nb4+ sites. In the first 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 2.39–2.65 Å. In the second 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 2.36–2.66 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Nb–S bond lengths. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. All Ir–S bond lengths are 2.43 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. 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 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the NbS2 sheet, there are four inequivalent Nb4+ sites. In the first 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 2.46–2.54 Å. In the second Nb4+ site, Nb4+ 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 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 2.44–2.55 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 2.45–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.