Materials Data on CsLi(B3O5)2 by Materials Project

Abstract

CsLiB6O10 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.29 Å) and four longer (3.59 Å) Cs–O bond lengths. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BO4 tetrahedra. All Li–O bond lengths are 1.97 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. 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 1.36–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.