Materials Data on Li6Cr(BO3)3 by Materials Project

Abstract

Li6Cr(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.81–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.93 Å. Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.44 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. 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. 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one Cr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom.