Materials Data on CsTi8F33 by Materials Project
CsTi8F33 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve TiF6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Cs–F bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–F bond distances ranging from 1.76–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–F bond distances ranging from 1.76–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.