Materials Data on Rb5Li6(BO2)11 by Materials Project

Abstract

Li6Rb5B11O22 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.82 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.42 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second 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 1.87–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, two Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Li1+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one B3+ atom.