Materials Data on K2TiF5 by Materials Project

Abstract

K2TiF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.91 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.19 Å. In the fifth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.31 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 octahedra tilt angles range from 4–11°. There are a spread of Ti–F bond distances ranging from 1.92–2.06 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–F bond distances ranging from 1.93–2.04 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to three K1+ and two equivalent Ti3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Ti3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to four K1+ and two Ti3+ atoms.