Materials Data on Sr2LiBeB3O8 by Materials Project
LiSr2BeB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.33 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 2.52–3.12 Å. In the second 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 2.50–2.93 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. There are three inequivalent B3+ sites. In the first 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 1.36–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.44 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 1.37–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, two Sr2+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms.