Materials Data on Nb2FeS4 by Materials Project

Abstract

FeNb2S4 crystallizes in the orthorhombic Pnma 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 S2- atoms to form NbS6 octahedra that share corners with three equivalent NbS7 pentagonal bipyramids, edges with four equivalent NbS6 octahedra, and edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with four equivalent NbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Nb–S bond distances ranging from 2.52–2.72 Å. Fe3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Fe–S bond distances ranging from 2.31–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Nb+2.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded to three Nb+2.50+ and one Fe3+ atom to form distorted corner-sharing SNb3Fe trigonal pyramids.