Materials Data on Na4Ti5O12 by Materials Project

Abstract

Na4Ti5O12 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.67 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.65 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.42 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.45 Å) Na–O bond lengths. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.85 Å) and three longer (2.17 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.84 Å) and three longer (2.19 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms.