Materials Data on NaTi2O3 by Materials Project

Abstract

NaTi2O3 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Na–O bond lengths are 2.21 Å. There are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent TiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.11 Å) and two longer (2.22 Å) Ti–O bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Ti–O bond lengths are 2.10 Å. O2- is bonded to two equivalent Na1+ and four Ti+2.50+ atoms to form a mixture of corner, edge, and face-sharing ONa2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.