Materials Data on Na4TiO4 by Materials Project

Abstract

Na4TiO4 is Matlockite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.