Materials Data on Li6Cu(B2O5)2 by Materials Project

Abstract

Li6CuB4O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine 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 1.96–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third 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 1.96–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, corners with three equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the seventh 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 1.95–2.01 Å. In the eighth 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 1.99–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CuO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.71 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. 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 1.35–1.42 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. In the fifth 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 1.36–1.43 Å. In the sixth 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 1.36–1.43 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three 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 3-coordinate geometry to one Li1+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one B3+ atom to form distorted OLi2CuB tetrahedra that share a cornercorner with one OLi2CuB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu2+, and one B3+ atom. 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 3-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent OLi2CuB tetrahedra and an edgeedge with one OLi4B trigonal bipyramid. In the eleventh O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with two OLi2CuB tetrahedra and an edgeedge with one OLi4B trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+, one Cu2+, and one B3+ atom to form distorted OLi2CuB tetrahedra that share corners with three OLi4B trigonal bipyramids and a cornercorner with one OLi2CuB trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB trigonal pyramids.