Materials Data on NaTi4O8 by Materials Project

Abstract

NaTi4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.50 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 24–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 29–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 24–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.75+ atoms.