Materials Data on Li10B14Cl2O25 by Materials Project
Li10B14O25Cl2 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. All Li–O bond lengths are 2.02 Å. The Li–Cl bond length is 2.44 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one Cl1- atom to form distorted LiClO4 trigonal bipyramids that share corners with six BO4 tetrahedra and corners with five equivalent LiClO4 trigonal bipyramids. There are two shorter (2.08 Å) and two longer (2.18 Å) Li–O bond lengths. The Li–Cl bond length is 2.53 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six BO4 tetrahedra and corners with three equivalent LiClO4 trigonal bipyramids. There is three shorter (1.44 Å) and one longer (1.72 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent LiClO4 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent B3+ atoms to form corner-sharing OB4 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted OLi2B2 tetrahedra that share a cornercorner with one ClLi6 octahedra, a cornercorner with one ClLi4 tetrahedra, and corners with seven OB4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with twelve equivalent OLi2B2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ atoms to form ClLi4 tetrahedra that share corners with twelve equivalent OLi2B2 tetrahedra.