Materials Data on CsLi5(BO3)2 by Materials Project

Abstract

CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and ten O2- atoms. There are two shorter (3.27 Å) and two longer (3.37 Å) Cs–Li bond lengths. There are a spread of Cs–O bond distances ranging from 3.26–3.79 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Cs1+ and four O2- atoms to form a mixture of distorted face, edge, and corner-sharing LiCs2O4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 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 1.92–2.00 Å. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one B3+ atom.