Materials Data on NaTi2O4 by Materials Project

NaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaTi2O4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.85 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.53 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Ti+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti+3.50+ atoms.