Materials Data on Nb3(IrSe5)2 by Materials Project

Nb3(IrSe5)2 is Calaverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb3(IrSe5)2 sheet oriented in the (0, 1, -1) direction. there are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with three NbSe6 octahedra and edges with three equivalent IrSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.80 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with four equivalent IrSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.58–2.68 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.59 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.67+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.67+ and one Ir3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one Ir3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent Ir3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one Ir3+ atom.