DOE OSTI2020
LiGa5O8 is Spinel-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ga3+ atoms.