Materials Data on Cs2Li3(BO2)5 by Materials Project

Abstract

Li3Cs2B5O10 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.38 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.54 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the second 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 1.33–1.43 Å. In the third 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, two equivalent Li1+, and one B3+ atom.