Materials Data on LiFeSiO4 by Materials Project

Abstract

LiFeSiO4 crystallizes in the orthorhombic Cmcm 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 FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–73°. There are two shorter (1.95 Å) and two longer (2.09 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.13 Å) Fe–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom.