Materials Data on LiScSiO4 by Materials Project

LiScSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent ScO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Sc3+, and one Si4+ atom.