Materials Data on KTi2H2F11 by Materials Project

KTi2H2F11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.16 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ti–F bond distances ranging from 1.79–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Ti–F bond distances ranging from 1.83–1.96 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Ti–F bond distances ranging from 1.79–2.01 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.60 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.60 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) H–F bond length. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to two K1+ and one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one Ti4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom.