Materials Data on Sr4Li(BO3)3 by Materials Project
LiSr4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.19 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, four Sr2+, and one B3+ atom.