Materials Data on Na3TiF6 by Materials Project

Abstract

Na3TiF6 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Na–F bond distances ranging from 2.27–2.31 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.99 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Ti–F bond distances ranging from 1.98–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing FNa3Ti tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ti3+ atom.