Materials Data on Li2Cr5B3O13 by Materials Project

Abstract

Li2Cr5B3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO5 square pyramids and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.14 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cr–O bond distances ranging from 1.94–2.02 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with five CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cr–O bond distances ranging from 1.94–2.36 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 are a spread of B–O bond distances ranging from 1.36–1.43 Å. 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 1.36–1.41 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 1.36–1.40 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cr3+, and one B3+ atom to form corner-sharing OLi2CrB tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cr3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to four Cr3+ atoms to form OCr4 tetrahedra that share corners with two equivalent OCr4 tetrahedra, corners with three equivalent OLi3CrB trigonal bipyramids, and edges with two equivalent OCr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr3+, and one B3+ atom. In the tenth O2- site, O2- is bonded to three equivalent Li1+, one Cr3+, and one B3+ atom to form distorted OLi3CrB trigonal bipyramids that share corners with three equivalent OCr4 tetrahedra, corners with two equivalent OLi3CrB trigonal bipyramids, and edges with two equivalent OLi3CrB trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the thirteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing OCr4 tetrahedra.