Materials Data on Na2TiO3 by Materials Project

Abstract

Na2TiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.24–2.53 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.