Materials Data on Na5Ti3F14 by Materials Project

Abstract

Na5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.73 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.