Materials Data on K3NbS4 by Materials Project

Abstract

K3NbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.69 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.76 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 in a 1-coordinate geometry to five K1+ and one Nb5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Nb5+ atom to form edge-sharing SK5Nb octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom.