DOI: 10.17188/1282441
title: Materials Data on Nb17Ir3Se40 by Materials Project

description: Nb7Ir3Se20(NbSe2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3Se20 sheets oriented in the (1, 0, -1) direction and two NbSe2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3Se20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.71 Å) Nb–Se bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.49–2.81 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.76 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.58 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.61 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbSe2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.73 Å. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.75 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.65 Å) and two longer (2.66 Å) Nb–Se bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.56–2.72 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms.