Materials Data on NaTi2O4 by Materials Project
NaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–O bond distances ranging from 1.98–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.50+ atoms.