Materials Data on Rb3TiF7 by Materials Project
Rb3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.02 Å) and four longer (3.11 Å) Rb–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ti–F bond lengths are 1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ti4+ atom.