Materials Data on Li6Cu(B2O5)2 by Materials Project

Li6CuB4O10 crystallizes in the triclinic P1 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 distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.26 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 1.93–2.32 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. There are four 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 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 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 1.35–1.44 Å. In the fourth 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four 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. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom.