Materials Data on Nb3IrSe8 by Materials Project

Abstract

Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ 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 2.54–2.71 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.65 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom.