Materials Data on LiMnSiO4 by Materials Project

Abstract

Li1MnSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Si tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Si tetrahedra.