Materials Data on NaTiF4 by Materials Project

Abstract

NaTiF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Na–F bond distances ranging from 2.26–2.52 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms.