Materials Data on RbLi6B2O6F by Materials Project

Abstract

RbLi6B2O6F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.17–3.37 Å. There are a spread of Rb–F bond distances ranging from 2.81–3.21 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form a mixture of edge and corner-sharing LiO3F tetrahedra. There are two shorter (2.00 Å) and one longer (2.08 Å) Li–O bond lengths. The Li–F bond length is 1.83 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one B3+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Li1+ atoms.