Materials Data on NaTi6O12 by Materials Project

Abstract

NaTi6O12 crystallizes in the orthorhombic Pmn2_1 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 2.05–2.32 Å. There are four inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms.