Materials Data on SrLiBO3 by Materials Project

Abstract

LiSrBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five equivalent SrO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent SrO7 pentagonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with five equivalent LiO5 trigonal bipyramids, edges with four equivalent SrO7 pentagonal bipyramids, and edges with three equivalent LiO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Sr2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one B3+ atom.