Materials Data on NaTi2O4 by Materials Project

Abstract

NaTi2O4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to one Na1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti+3.50+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra and edges with four equivalent ONa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.50+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with four equivalent ONa2Ti3 trigonal bipyramids and edges with four equivalent ONa2Ti2 tetrahedra.