Materials Data on K2TiHF7 by Materials Project

Abstract

K2(HF)TiF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.09 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.02 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.87–1.92 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.53 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom.