Materials Data on Na6Ti2O7 by Materials Project

Abstract

Na6Ti2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.