Materials Data on K5Ti3F14 by Materials Project

Abstract

K5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.62 Å) and two longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 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 18°. There is four shorter (1.97 Å) and two longer (2.01 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 18°. There is two shorter (1.98 Å) and four longer (2.01 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 K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ti3+ atom.