Materials Data on Cs3Li4(BO2)7 by Materials Project

Abstract

Li4Cs3B7O14 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.67 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 3.14–3.44 Å. There are two inequivalent Li1+ sites. In the first 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 1.95–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. There are four inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. 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 1.34–1.44 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 1.34–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Cs1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, two Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two Li1+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two B3+ atoms.