Materials Data on Nb2CuS4 by Materials Project

Abstract

Nb2CuS4 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 to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.78 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–S bond distances ranging from 2.28–2.68 Å. Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted SNb3Cu tetrahedra that share corners with two equivalent SNb3Cu tetrahedra, corners with two equivalent SNb5 trigonal bipyramids, and edges with three equivalent SNb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb+3.50+ and two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded to five Nb+3.50+ atoms to form distorted SNb5 trigonal bipyramids that share corners with two equivalent SNb3Cu tetrahedra, edges with three equivalent SNb3Cu tetrahedra, and edges with four equivalent SNb5 trigonal bipyramids.