DOE OSTI2020
LiB3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with eight BO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the second 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 1.90–2.12 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 1.93–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with eight BO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 2.06–2.56 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three LiO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of B–O bond distances ranging from 1.44–1.62 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two LiO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.42–1.51 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 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six BO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two LiO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two equivalent B3+ atoms to form distorted corner-sharing OLi2B2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form a mixture of distorted edge and corner-sharing OLi2B2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent B3+ atoms.