Materials Data on Rb3NbS4 by Materials Project

Abstract

Rb3NbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.96 Å. Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Nb5+ atom to form distorted edge-sharing SRb5Nb octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Nb5+ atom.