Materials Data on Nb2CoS4 by Materials Project

Abstract

CoNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.55–2.73 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–S bond distances ranging from 2.46–2.67 Å. Co1+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Co–S bond distances ranging from 2.23–2.88 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nb+3.50+ and one Co1+ atom to form distorted corner-sharing SNb3Co tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Co1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+3.50+ and two equivalent Co1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb+3.50+ and one Co1+ atom.