Materials Data on Li3GaSiO5 by Materials Project

Li3GaSiO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ga3+, and one Si4+ atom to form corner-sharing OLi2GaSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ga3+, and one Si4+ atom to form corner-sharing OLi2GaSi tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra.