Materials Data on NaTiCuS3 by Materials Project

Abstract

NaCuTiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.87–3.19 Å. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS4 tetrahedra, edges with four equivalent TiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one TiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three equivalent Ti4+ atoms to form distorted edge-sharing SNa2Ti3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Ti4+, and three equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Ti4+, and one Cu1+ atom.