Materials Data on Nb6InSe8 by Materials Project

Abstract

Nb6InSe8 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.84 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.85 Å. In1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 3.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one In1+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms.