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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5BO4 by Materials Project

Li5BO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.53 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi5B octahedra. The corner-sharing octahedra tilt angles range from 57–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BO4 by Materials Project

Li5BO4 crystallizes in the orthorhombic Pbca 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 corners with two equivalent BO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.10 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 1.94–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eleven LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one B3+ atom to form distorted corner-sharing OLi5B octahedra. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BO4 by Materials Project

Li5BO4 crystallizes in the orthorhombic Pbca 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 LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.

36 MATERIALS SCIENCE↗