Materials Data on Nb4GaS8 by Materials Project

Abstract

Nb4GaS8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb+3.25+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.67 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Ga–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SNb3Ga tetrahedra.