Materials Data on Na2TiF6 by Materials Project

Abstract

Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, an edgeedge with one TiF6 octahedra, and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Na–F bond distances ranging from 2.32–2.39 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with twelve equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There is three shorter (1.90 Å) and three longer (1.91 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share edges with six equivalent NaF6 octahedra. All Ti–F bond lengths are 1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Ti4+ atom.