Materials Data on NaTiVS4 by Materials Project

NaTiVS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.87–2.89 Å. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent VS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.47 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent VS6 octahedra and edges with four equivalent TiS6 octahedra. There are a spread of V–S bond distances ranging from 2.40–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, two equivalent Ti4+, and one V3+ atom to form SNa2Ti2V square pyramids that share corners with two equivalent SNa2TiV2 trigonal bipyramids, edges with two equivalent SNa2Ti2V square pyramids, and edges with three equivalent SNa2TiV2 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Ti4+, and two equivalent V3+ atoms. In the third S2- site, S2- is bonded to two equivalent Na1+, one Ti4+, and two equivalent V3+ atoms to form distorted SNa2TiV2 trigonal bipyramids that share corners with two equivalent SNa2Ti2V square pyramids, edges with three equivalent SNa2Ti2V square pyramids, and edges with two equivalent SNa2TiV2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Ti4+, and one V3+ atom.