Materials Data on Nb6InTe8 by Materials Project

Abstract

Nb6InTe8 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 Te2- atoms to form a mixture of distorted edge, corner, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Te2- atoms to form a mixture of distorted edge, corner, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.79–3.05 Å. In1+ is bonded in a trigonal planar geometry to three equivalent Te2- atoms. All In–Te bond lengths are 3.37 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one In1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms.