Materials Data on Li5Cu4(BO3)4 by Materials Project

Abstract

Li5Cu4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third 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 1.90–2.09 Å. In the fourth 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 1.84–2.10 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 1.81–2.18 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.10–2.19 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share edges with two LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.14 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.39 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.32 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 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 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 1.37–1.40 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 1.37–1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Cu+1.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu+1.75+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share a cornercorner with one OLiCu2B tetrahedra and a cornercorner with one OLi3CuB trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Cu+1.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Cu+1.75+, and one B3+ atom to form distorted corner-sharing OLi3CuB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu+1.75+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.75+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu+1.75+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share a cornercorner with one OLiCu2B tetrahedra and corners with three equivalent OLi3CuB trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.75+, and one B3+ atom.