Materials Data on Rb3SiF7 by Materials Project

Abstract

Rb3SiF7 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 2.86–3.07 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent SiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are two shorter (2.95 Å) and four longer (3.09 Å) Rb–F bond lengths. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Si–F bond lengths are 1.72 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 Si4+ 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 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Si4+ atom.